Molecule SMILES: CN1CC1C#CC=O
Rotational constants A, B, C (GHz): 5.95848, 0.88407, 0.81486
Dipole moment mu (Debye): 3.5347
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1353.6007
Zero-point vibrational energy (Hartree): 0.116812
Internal energy at 0 K (Hartree): -362.604547
Internal energy at 298.15 K (Hartree): -362.596052
Enthalpy at 298.15 K (Hartree): -362.595108
Free energy at 298.15 K (Hartree): -362.638519
Heat capacity at 298.15 K (cal/mol K): 28.948
Atomization energy at 0 K (kcal/mol): -1489.4327720761
Atomization energy at 298.15 K (kcal/mol): -1497.434139335
Atomization enthalpy at 298.15 K (kcal/mol): -1505.731690842
Atomization free energy at 298.15 K (kcal/mol): -1390.371063791