Molecule SMILES: OCC12CC1CNC2=O
Rotational constants A, B, C (GHz): 2.69881, 1.58933, 1.15245
Dipole moment mu (Debye): 4.8675
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1072.0005
Zero-point vibrational energy (Hartree): 0.149853
Internal energy at 0 K (Hartree): -439.118543
Internal energy at 298.15 K (Hartree): -439.110551
Enthalpy at 298.15 K (Hartree): -439.109607
Free energy at 298.15 K (Hartree): -439.150987
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1771.1033644151
Atomization energy at 298.15 K (kcal/mol): -1782.086026933
Atomization enthalpy at 298.15 K (kcal/mol): -1792.161938946
Atomization free energy at 298.15 K (kcal/mol): -1648.3287185291