Molecule SMILES: CC1CCC=CC1=O
Rotational constants A, B, C (GHz): 2.77712, 2.1652, 1.49093
Dipole moment mu (Debye): 3.5533
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 899.8809
Zero-point vibrational energy (Hartree): 0.155166
Internal energy at 0 K (Hartree): -347.849595
Internal energy at 298.15 K (Hartree): -347.842055
Enthalpy at 298.15 K (Hartree): -347.841111
Free energy at 298.15 K (Hartree): -347.881292
Heat capacity at 298.15 K (cal/mol K): 28.817
Atomization energy at 0 K (kcal/mol): -1791.4641489381
Atomization energy at 298.15 K (kcal/mol): -1802.7310730331
Atomization enthalpy at 298.15 K (kcal/mol): -1812.807612555
Atomization free energy at 298.15 K (kcal/mol): -1671.226521939