Molecule SMILES: OCCC12CC1C1NC21
Rotational constants A, B, C (GHz): 3.97391, 0.9268, 0.86498
Dipole moment mu (Debye): 1.2653
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1389.2323
Zero-point vibrational energy (Hartree): 0.170634
Internal energy at 0 K (Hartree): -403.051757
Internal energy at 298.15 K (Hartree): -403.043125
Enthalpy at 298.15 K (Hartree): -403.042181
Free energy at 298.15 K (Hartree): -403.085417
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1865.5277811901
Atomization energy at 298.15 K (kcal/mol): -1877.8865709451
Atomization enthalpy at 298.15 K (kcal/mol): -1889.148474968
Atomization free energy at 298.15 K (kcal/mol): -1730.4012481481