Molecule SMILES: CC1=CCC(O)C1(C)C
Rotational constants A, B, C (GHz): 1.9693, 1.60753, 1.30815
Dipole moment mu (Debye): 1.5879
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1161.2848
Zero-point vibrational energy (Hartree): 0.204364
Internal energy at 0 K (Hartree): -388.315718
Internal energy at 298.15 K (Hartree): -388.305761
Enthalpy at 298.15 K (Hartree): -388.304817
Free energy at 298.15 K (Hartree): -388.349547
Heat capacity at 298.15 K (cal/mol K): 38.764
Atomization energy at 0 K (kcal/mol): -2179.4272357691
Atomization energy at 298.15 K (kcal/mol): -2193.6208618401
Atomization enthalpy at 298.15 K (kcal/mol): -2206.661753878
Atomization free energy at 298.15 K (kcal/mol): -2024.658416009