Molecule SMILES: CCC1C=CCC1O
Rotational constants A, B, C (GHz): 3.37644, 1.56841, 1.21502
Dipole moment mu (Debye): 1.3535
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1060.9314
Zero-point vibrational energy (Hartree): 0.177397
Internal energy at 0 K (Hartree): -349.018568
Internal energy at 298.15 K (Hartree): -349.010231
Enthalpy at 298.15 K (Hartree): -349.009287
Free energy at 298.15 K (Hartree): -349.051282
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1897.1536072811
Atomization energy at 298.15 K (kcal/mol): -1909.697512191
Atomization enthalpy at 298.15 K (kcal/mol): -1920.960043723
Atomization free energy at 298.15 K (kcal/mol): -1764.1831951631