Molecule SMILES: CC1CC=CC(CO)C1
Rotational constants A, B, C (GHz): 3.14275, 0.9918, 0.79589
Dipole moment mu (Debye): 1.3662
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1496.9571
Zero-point vibrational energy (Hartree): 0.206508
Internal energy at 0 K (Hartree): -388.310842
Internal energy at 298.15 K (Hartree): -388.301333
Enthalpy at 298.15 K (Hartree): -388.300389
Free energy at 298.15 K (Hartree): -388.344946
Heat capacity at 298.15 K (cal/mol K): 36.431
Atomization energy at 0 K (kcal/mol): -2176.367501885
Atomization energy at 298.15 K (kcal/mol): -2190.8422519881
Atomization enthalpy at 298.15 K (kcal/mol): -2203.883144026
Atomization free energy at 298.15 K (kcal/mol): -2021.7712471001