Molecule SMILES: OC1CC1C#N
Rotational constants A, B, C (GHz): 6.56461, 2.98095, 2.34689
Dipole moment mu (Debye): 4.0674
Isotropic polarizability alpha (Bohr^3): 47.52
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 534.1305
Zero-point vibrational energy (Hartree): 0.08473
Internal energy at 0 K (Hartree): -285.284456
Internal energy at 298.15 K (Hartree): -285.2786
Enthalpy at 298.15 K (Hartree): -285.277655
Free energy at 298.15 K (Hartree): -285.313705
Heat capacity at 298.15 K (cal/mol K): 20.749
Atomization energy at 0 K (kcal/mol): -1096.611510567
Atomization energy at 298.15 K (kcal/mol): -1102.713408083
Atomization enthalpy at 298.15 K (kcal/mol): -1108.639603079
Atomization free energy at 298.15 K (kcal/mol): -1026.211275857