Molecule SMILES: CCC12NC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.45857, 1.48291, 1.17402
Dipole moment mu (Debye): 1.0829
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1153.678
Zero-point vibrational energy (Hartree): 0.1697
Internal energy at 0 K (Hartree): -403.086242
Internal energy at 298.15 K (Hartree): -403.077327
Enthalpy at 298.15 K (Hartree): -403.076382
Free energy at 298.15 K (Hartree): -403.119847
Heat capacity at 298.15 K (cal/mol K): 33.822
Atomization energy at 0 K (kcal/mol): -1887.1674290551
Atomization energy at 298.15 K (kcal/mol): -1899.3486337631
Atomization enthalpy at 298.15 K (kcal/mol): -1910.609910277
Atomization free energy at 298.15 K (kcal/mol): -1752.006383018