Molecule SMILES: CC1CCC=CC1O
Rotational constants A, B, C (GHz): 2.84676, 2.0051, 1.3811
Dipole moment mu (Debye): 1.7555
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 963.3501
Zero-point vibrational energy (Hartree): 0.178318
Internal energy at 0 K (Hartree): -349.025717
Internal energy at 298.15 K (Hartree): -349.017625
Enthalpy at 298.15 K (Hartree): -349.016681
Free energy at 298.15 K (Hartree): -349.057687
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1901.639669122
Atomization energy at 298.15 K (kcal/mol): -1914.3373137371
Atomization enthalpy at 298.15 K (kcal/mol): -1925.599845269
Atomization free energy at 298.15 K (kcal/mol): -1768.202390308