Molecule SMILES: OC1CNC1C#CC=O
Rotational constants A, B, C (GHz): 4.22588, 0.73733, 0.66948
Dipole moment mu (Debye): 4.5627
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1625.5135
Zero-point vibrational energy (Hartree): 0.122915
Internal energy at 0 K (Hartree): -437.824647
Internal energy at 298.15 K (Hartree): -437.815444
Enthalpy at 298.15 K (Hartree): -437.8145
Free energy at 298.15 K (Hartree): -437.860353
Heat capacity at 298.15 K (cal/mol K): 31.718
Atomization energy at 0 K (kcal/mol): -1587.0235992651
Atomization energy at 298.15 K (kcal/mol): -1595.4692428961
Atomization enthalpy at 298.15 K (kcal/mol): -1604.359162899
Atomization free energy at 298.15 K (kcal/mol): -1479.666849509