Molecule SMILES: C1CC1C(=O)CC#N
Rotational constants A, B, C (GHz): 6.91006, 1.0365, 0.97498
Dipole moment mu (Debye): 6.037
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1168.5555
Zero-point vibrational energy (Hartree): 0.117906
Internal energy at 0 K (Hartree): -362.683324
Internal energy at 298.15 K (Hartree): -362.675278
Enthalpy at 298.15 K (Hartree): -362.674334
Free energy at 298.15 K (Hartree): -362.716802
Heat capacity at 298.15 K (cal/mol K): 28.146
Atomization energy at 0 K (kcal/mol): -1538.8660485691
Atomization energy at 298.15 K (kcal/mol): -1547.149167369
Atomization enthalpy at 298.15 K (kcal/mol): -1555.446718876
Atomization free energy at 298.15 K (kcal/mol): -1439.494350838