Molecule SMILES: O=C1CC2(CC2)C1C#N
Rotational constants A, B, C (GHz): 2.06953, 1.70711, 1.05004
Dipole moment mu (Debye): 5.0833
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1121.7976
Zero-point vibrational energy (Hartree): 0.123149
Internal energy at 0 K (Hartree): -400.752139
Internal energy at 298.15 K (Hartree): -400.743932
Enthalpy at 298.15 K (Hartree): -400.742988
Free energy at 298.15 K (Hartree): -400.785608
Heat capacity at 298.15 K (cal/mol K): 30.41
Atomization energy at 0 K (kcal/mol): -1678.2000294561
Atomization energy at 298.15 K (kcal/mol): -1687.27129956
Atomization enthalpy at 298.15 K (kcal/mol): -1696.161219563
Atomization free energy at 298.15 K (kcal/mol): -1569.6955657391