Molecule SMILES: CC1(O)CCC2NC12
Rotational constants A, B, C (GHz): 3.16176, 2.00783, 1.73936
Dipole moment mu (Debye): 0.2408
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 857.6669
Zero-point vibrational energy (Hartree): 0.166418
Internal energy at 0 K (Hartree): -365.055121
Internal energy at 298.15 K (Hartree): -365.047452
Enthalpy at 298.15 K (Hartree): -365.046508
Free energy at 298.15 K (Hartree): -365.086387
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1771.486772414
Atomization energy at 298.15 K (kcal/mol): -1783.560673083
Atomization enthalpy at 298.15 K (kcal/mol): -1794.23020861
Atomization free energy at 298.15 K (kcal/mol): -1643.985101231