Molecule SMILES: CN1CC(O)C1CC=O
Rotational constants A, B, C (GHz): 2.39487, 1.15528, 0.85073
Dipole moment mu (Debye): 2.7491
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1366.2499
Zero-point vibrational energy (Hartree): 0.168731
Internal energy at 0 K (Hartree): -440.261414
Internal energy at 298.15 K (Hartree): -440.251606
Enthalpy at 298.15 K (Hartree): -440.250662
Free energy at 298.15 K (Hartree): -440.297482
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -1860.41358284
Atomization energy at 298.15 K (kcal/mol): -1872.033794502
Atomization enthalpy at 298.15 K (kcal/mol): -1883.295698525
Atomization free energy at 298.15 K (kcal/mol): -1726.542067798