Molecule SMILES: CC1CCC(C=O)=C1C
Rotational constants A, B, C (GHz): 2.78032, 1.1902, 0.87431
Dipole moment mu (Debye): 3.872
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1356.5998
Zero-point vibrational energy (Hartree): 0.181739
Internal energy at 0 K (Hartree): -387.136049
Internal energy at 298.15 K (Hartree): -387.126538
Enthalpy at 298.15 K (Hartree): -387.125594
Free energy at 298.15 K (Hartree): -387.170299
Heat capacity at 298.15 K (cal/mol K): 35.193
Atomization energy at 0 K (kcal/mol): -2067.0259411621
Atomization energy at 298.15 K (kcal/mol): -2079.7223307591
Atomization enthalpy at 298.15 K (kcal/mol): -2091.577230787
Atomization free energy at 298.15 K (kcal/mol): -1925.8922644631