Molecule SMILES: O=CC1CCOC(=O)N1
Rotational constants A, B, C (GHz): 2.68872, 1.38475, 0.96832
Dipole moment mu (Debye): 6.1045
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1158.0697
Zero-point vibrational energy (Hartree): 0.125213
Internal energy at 0 K (Hartree): -475.078832
Internal energy at 298.15 K (Hartree): -475.070861
Enthalpy at 298.15 K (Hartree): -475.069917
Free energy at 298.15 K (Hartree): -475.111975
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1609.8511216671
Atomization energy at 298.15 K (kcal/mol): -1619.069228877
Atomization enthalpy at 298.15 K (kcal/mol): -1627.95914888
Atomization free energy at 298.15 K (kcal/mol): -1500.630042672