Molecule SMILES: Cc1coc(cc1=O)O
Rotational constants A, B, C (GHz): 3.24659, 1.35534, 0.96179
Dipole moment mu (Debye): 4.9094
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1152.304
Zero-point vibrational energy (Hartree): 0.112493
Internal energy at 0 K (Hartree): -457.824007
Internal energy at 298.15 K (Hartree): -457.815988
Enthalpy at 298.15 K (Hartree): -457.815044
Free energy at 298.15 K (Hartree): -457.856507
Heat capacity at 298.15 K (cal/mol K): 30.008
Atomization energy at 0 K (kcal/mol): -1598.8929320001
Atomization energy at 298.15 K (kcal/mol): -1607.192993543
Atomization enthalpy at 298.15 K (kcal/mol): -1615.489917541
Atomization free energy at 298.15 K (kcal/mol): -1496.261952523