Molecule SMILES: CN1C2CCOC2C1=O
Rotational constants A, B, C (GHz): 2.58017, 1.67287, 1.22245
Dipole moment mu (Debye): 4.4962
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1050.6226
Zero-point vibrational energy (Hartree): 0.149147
Internal energy at 0 K (Hartree): -439.110809
Internal energy at 298.15 K (Hartree): -439.102728
Enthalpy at 298.15 K (Hartree): -439.101784
Free energy at 298.15 K (Hartree): -439.143767
Heat capacity at 298.15 K (cal/mol K): 29.765
Atomization energy at 0 K (kcal/mol): -1766.2502098091
Atomization energy at 298.15 K (kcal/mol): -1777.1770240261
Atomization enthalpy at 298.15 K (kcal/mol): -1787.252936039
Atomization free energy at 298.15 K (kcal/mol): -1643.798103549