Molecule SMILES: CC1(NC1CCO)C=O
Rotational constants A, B, C (GHz): 4.29044, 0.69646, 0.66832
Dipole moment mu (Debye): 3.2932
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1702.257
Zero-point vibrational energy (Hartree): 0.168463
Internal energy at 0 K (Hartree): -440.269182
Internal energy at 298.15 K (Hartree): -440.258851
Enthalpy at 298.15 K (Hartree): -440.257907
Free energy at 298.15 K (Hartree): -440.305203
Heat capacity at 298.15 K (cal/mol K): 36.422
Atomization energy at 0 K (kcal/mol): -1865.288072752
Atomization energy at 298.15 K (kcal/mol): -1876.580097207
Atomization enthalpy at 298.15 K (kcal/mol): -1887.84200123
Atomization free energy at 298.15 K (kcal/mol): -1731.387064787