Molecule SMILES: COCc1cc([nH]n1)O
Rotational constants A, B, C (GHz): 4.87043, 0.82064, 0.72027
Dipole moment mu (Debye): 2.042
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1536.0977
Zero-point vibrational energy (Hartree): 0.135975
Internal energy at 0 K (Hartree): -455.147757
Internal energy at 298.15 K (Hartree): -455.138702
Enthalpy at 298.15 K (Hartree): -455.137758
Free energy at 298.15 K (Hartree): -455.182412
Heat capacity at 298.15 K (cal/mol K): 32.205
Atomization energy at 0 K (kcal/mol): -1640.831240997
Atomization energy at 298.15 K (kcal/mol): -1650.257681195
Atomization enthalpy at 298.15 K (kcal/mol): -1659.740597203
Atomization free energy at 298.15 K (kcal/mol): -1525.8213914771