Molecule SMILES: CC1CC(O)C(C)C=C1
Rotational constants A, B, C (GHz): 2.4401, 1.29216, 1.00395
Dipole moment mu (Debye): 1.411
Isotropic polarizability alpha (Bohr^3): 87.66
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1302.2686
Zero-point vibrational energy (Hartree): 0.206242
Internal energy at 0 K (Hartree): -388.314275
Internal energy at 298.15 K (Hartree): -388.304777
Enthalpy at 298.15 K (Hartree): -388.303833
Free energy at 298.15 K (Hartree): -388.347971
Heat capacity at 298.15 K (cal/mol K): 37.1
Atomization energy at 0 K (kcal/mol): -2178.5217402821
Atomization energy at 298.15 K (kcal/mol): -2193.0033929841
Atomization enthalpy at 298.15 K (kcal/mol): -2206.044285022
Atomization free energy at 298.15 K (kcal/mol): -2023.669461825