Molecule SMILES: CCC1=CC(C)CC1O
Rotational constants A, B, C (GHz): 2.64616, 1.09952, 0.86597
Dipole moment mu (Debye): 1.3522
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1452.7656
Zero-point vibrational energy (Hartree): 0.205293
Internal energy at 0 K (Hartree): -388.315684
Internal energy at 298.15 K (Hartree): -388.305614
Enthalpy at 298.15 K (Hartree): -388.30467
Free energy at 298.15 K (Hartree): -388.351147
Heat capacity at 298.15 K (cal/mol K): 37.669
Atomization energy at 0 K (kcal/mol): -2179.405900463
Atomization energy at 298.15 K (kcal/mol): -2193.5286180171
Atomization enthalpy at 298.15 K (kcal/mol): -2206.569510055
Atomization free energy at 298.15 K (kcal/mol): -2025.6624304091