Molecule SMILES: CN1CC2C1COC2=O
Rotational constants A, B, C (GHz): 3.21791, 1.41225, 1.12225
Dipole moment mu (Debye): 4.7783
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1102.9031
Zero-point vibrational energy (Hartree): 0.149039
Internal energy at 0 K (Hartree): -439.103427
Internal energy at 298.15 K (Hartree): -439.095658
Enthalpy at 298.15 K (Hartree): -439.094714
Free energy at 298.15 K (Hartree): -439.135897
Heat capacity at 298.15 K (cal/mol K): 29.345
Atomization energy at 0 K (kcal/mol): -1761.6179383711
Atomization energy at 298.15 K (kcal/mol): -1772.7405353961
Atomization enthalpy at 298.15 K (kcal/mol): -1782.816447409
Atomization free energy at 298.15 K (kcal/mol): -1638.859607719