Molecule SMILES: O=C1CC=CC1C#N
Rotational constants A, B, C (GHz): 3.28107, 1.97452, 1.35155
Dipole moment mu (Debye): 5.2657
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 865.1991
Zero-point vibrational energy (Hartree): 0.095694
Internal energy at 0 K (Hartree): -361.500959
Internal energy at 298.15 K (Hartree): -361.494045
Enthalpy at 298.15 K (Hartree): -361.493101
Free energy at 298.15 K (Hartree): -361.532844
Heat capacity at 298.15 K (cal/mol K): 24.945
Atomization energy at 0 K (kcal/mol): -1424.7729896981
Atomization energy at 298.15 K (kcal/mol): -1431.9893431981
Atomization enthalpy at 298.15 K (kcal/mol): -1439.100902695
Atomization free energy at 298.15 K (kcal/mol): -1337.772631902