Molecule SMILES: OC1(CC1C#N)C1CC1
Rotational constants A, B, C (GHz): 3.65302, 1.0196, 0.96664
Dipole moment mu (Debye): 4.2054
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1274.0734
Zero-point vibrational energy (Hartree): 0.146677
Internal energy at 0 K (Hartree): -401.934429
Internal energy at 298.15 K (Hartree): -401.925524
Enthalpy at 298.15 K (Hartree): -401.92458
Free energy at 298.15 K (Hartree): -401.968215
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1792.2460251521
Atomization energy at 298.15 K (kcal/mol): -1802.656399462
Atomization enthalpy at 298.15 K (kcal/mol): -1812.732311475
Atomization free energy at 298.15 K (kcal/mol): -1670.5695200161