Molecule SMILES: COCc1cc[nH]c1O
Rotational constants A, B, C (GHz): 2.97875, 1.27355, 1.0285
Dipole moment mu (Debye): 1.0882
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1188.8506
Zero-point vibrational energy (Hartree): 0.148408
Internal energy at 0 K (Hartree): -439.107804
Internal energy at 298.15 K (Hartree): -439.099054
Enthalpy at 298.15 K (Hartree): -439.09811
Free energy at 298.15 K (Hartree): -439.141405
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1764.3645452641
Atomization energy at 298.15 K (kcal/mol): -1774.8715559601
Atomization enthalpy at 298.15 K (kcal/mol): -1784.9474679731
Atomization free energy at 298.15 K (kcal/mol): -1642.315927291