Molecule SMILES: O=CC1CCC1C#N
Rotational constants A, B, C (GHz): 2.77951, 1.77421, 1.22571
Dipole moment mu (Debye): 4.315
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 966.0109
Zero-point vibrational energy (Hartree): 0.118603
Internal energy at 0 K (Hartree): -362.672192
Internal energy at 298.15 K (Hartree): -362.664466
Enthalpy at 298.15 K (Hartree): -362.663521
Free energy at 298.15 K (Hartree): -362.705121
Heat capacity at 298.15 K (cal/mol K): 27.126
Atomization energy at 0 K (kcal/mol): -1531.880618381
Atomization energy at 298.15 K (kcal/mol): -1540.3645400611
Atomization enthalpy at 298.15 K (kcal/mol): -1548.661464059
Atomization free energy at 298.15 K (kcal/mol): -1432.164418209