Molecule SMILES: C1CC1C#N
Rotational constants A, B, C (GHz): 15.97776, 3.43771, 3.25625
Dipole moment mu (Debye): 4.1966
Isotropic polarizability alpha (Bohr^3): 43.5
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 407.3682
Zero-point vibrational energy (Hartree): 0.080403
Internal energy at 0 K (Hartree): -210.071468
Internal energy at 298.15 K (Hartree): -210.066701
Enthalpy at 298.15 K (Hartree): -210.065757
Free energy at 298.15 K (Hartree): -210.098937
Heat capacity at 298.15 K (cal/mol K): 16.544
Atomization energy at 0 K (kcal/mol): -1003.483527386
Atomization energy at 298.15 K (kcal/mol): -1009.380229459
Atomization enthalpy at 298.15 K (kcal/mol): -1014.714683468
Atomization free energy at 298.15 K (kcal/mol): -941.349468733