Molecule SMILES: CC1CCC(O)C=C1C
Rotational constants A, B, C (GHz): 2.35893, 1.32218, 0.99697
Dipole moment mu (Debye): 2.0722
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1304.8413
Zero-point vibrational energy (Hartree): 0.206265
Internal energy at 0 K (Hartree): -388.318025
Internal energy at 298.15 K (Hartree): -388.308482
Enthalpy at 298.15 K (Hartree): -388.307538
Free energy at 298.15 K (Hartree): -388.351886
Heat capacity at 298.15 K (cal/mol K): 37.177
Atomization energy at 0 K (kcal/mol): -2180.874899032
Atomization energy at 298.15 K (kcal/mol): -2195.3283138291
Atomization enthalpy at 298.15 K (kcal/mol): -2208.369205867
Atomization free energy at 298.15 K (kcal/mol): -2026.12615956