Molecule SMILES: CC1CCC(C)=C1C=O
Rotational constants A, B, C (GHz): 1.95103, 1.61352, 0.99057
Dipole moment mu (Debye): 3.6944
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1262.5264
Zero-point vibrational energy (Hartree): 0.181787
Internal energy at 0 K (Hartree): -387.136409
Internal energy at 298.15 K (Hartree): -387.12688
Enthalpy at 298.15 K (Hartree): -387.125936
Free energy at 298.15 K (Hartree): -387.170663
Heat capacity at 298.15 K (cal/mol K): 35.18
Atomization energy at 0 K (kcal/mol): -2067.2518444021
Atomization energy at 298.15 K (kcal/mol): -2079.9369388371
Atomization enthalpy at 298.15 K (kcal/mol): -2091.791838865
Atomization free energy at 298.15 K (kcal/mol): -1926.1206777391