Molecule SMILES: CC12CN1CC2(O)C#C
Rotational constants A, B, C (GHz): 2.48248, 1.54945, 1.30413
Dipole moment mu (Debye): 2.0231
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1056.2187
Zero-point vibrational energy (Hartree): 0.145003
Internal energy at 0 K (Hartree): -401.866866
Internal energy at 298.15 K (Hartree): -401.857791
Enthalpy at 298.15 K (Hartree): -401.856847
Free energy at 298.15 K (Hartree): -401.90001
Heat capacity at 298.15 K (cal/mol K): 34.792
Atomization energy at 0 K (kcal/mol): -1749.8496345851
Atomization energy at 298.15 K (kcal/mol): -1760.1533323651
Atomization enthalpy at 298.15 K (kcal/mol): -1770.229244378
Atomization free energy at 298.15 K (kcal/mol): -1627.770268671