Molecule SMILES: CCOc1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 5.00358, 0.8417, 0.75209
Dipole moment mu (Debye): 3.9544
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1495.7237
Zero-point vibrational energy (Hartree): 0.135732
Internal energy at 0 K (Hartree): -455.19347
Internal energy at 298.15 K (Hartree): -455.184346
Enthalpy at 298.15 K (Hartree): -455.183402
Free energy at 298.15 K (Hartree): -455.228379
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1669.5165599141
Atomization energy at 298.15 K (kcal/mol): -1678.899701991
Atomization enthalpy at 298.15 K (kcal/mol): -1688.382617999
Atomization free energy at 298.15 K (kcal/mol): -1554.6660976801