Molecule SMILES: CCC1=CC(C)(O)CC1
Rotational constants A, B, C (GHz): 3.2482, 0.9388, 0.90327
Dipole moment mu (Debye): 1.3808
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1469.7919
Zero-point vibrational energy (Hartree): 0.204292
Internal energy at 0 K (Hartree): -388.318082
Internal energy at 298.15 K (Hartree): -388.307845
Enthalpy at 298.15 K (Hartree): -388.3069
Free energy at 298.15 K (Hartree): -388.353324
Heat capacity at 298.15 K (cal/mol K): 38.466
Atomization energy at 0 K (kcal/mol): -2180.9106670451
Atomization energy at 298.15 K (kcal/mol): -2194.9285905961
Atomization enthalpy at 298.15 K (kcal/mol): -2207.968855125
Atomization free energy at 298.15 K (kcal/mol): -2027.0285175021