Molecule SMILES: CC1CCC(C)=C1CO
Rotational constants A, B, C (GHz): 2.07171, 1.40155, 0.95118
Dipole moment mu (Debye): 1.3717
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1339.2744
Zero-point vibrational energy (Hartree): 0.205269
Internal energy at 0 K (Hartree): -388.312857
Internal energy at 298.15 K (Hartree): -388.302673
Enthalpy at 298.15 K (Hartree): -388.301729
Free energy at 298.15 K (Hartree): -388.348054
Heat capacity at 298.15 K (cal/mol K): 37.783
Atomization energy at 0 K (kcal/mol): -2177.6319325201
Atomization energy at 298.15 K (kcal/mol): -2191.6831140481
Atomization enthalpy at 298.15 K (kcal/mol): -2204.724006086
Atomization free energy at 298.15 K (kcal/mol): -2023.7215450721