Molecule SMILES: CCOc1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 4.69567, 0.90016, 0.77756
Dipole moment mu (Debye): 4.0855
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1434.3744
Zero-point vibrational energy (Hartree): 0.123467
Internal energy at 0 K (Hartree): -475.070043
Internal energy at 298.15 K (Hartree): -475.061248
Enthalpy at 298.15 K (Hartree): -475.060304
Free energy at 298.15 K (Hartree): -475.104708
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1604.3359450661
Atomization energy at 298.15 K (kcal/mol): -1613.03698486
Atomization enthalpy at 298.15 K (kcal/mol): -1621.926904863
Atomization free energy at 298.15 K (kcal/mol): -1496.069934769