Molecule SMILES: CC1CC=CC(C)(O)C1
Rotational constants A, B, C (GHz): 2.43234, 1.29828, 1.05432
Dipole moment mu (Debye): 1.3128
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1279.312
Zero-point vibrational energy (Hartree): 0.205245
Internal energy at 0 K (Hartree): -388.317684
Internal energy at 298.15 K (Hartree): -388.308124
Enthalpy at 298.15 K (Hartree): -388.30718
Free energy at 298.15 K (Hartree): -388.351214
Heat capacity at 298.15 K (cal/mol K): 37.764
Atomization energy at 0 K (kcal/mol): -2180.6609184631
Atomization energy at 298.15 K (kcal/mol): -2195.1036656071
Atomization enthalpy at 298.15 K (kcal/mol): -2208.144557645
Atomization free energy at 298.15 K (kcal/mol): -2025.7044735121