Molecule SMILES: CC(O)C1=C(O)N=CN1
Rotational constants A, B, C (GHz): 2.59221, 1.47645, 0.97173
Dipole moment mu (Debye): 1.4609
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1169.8314
Zero-point vibrational energy (Hartree): 0.136704
Internal energy at 0 K (Hartree): -455.185257
Internal energy at 298.15 K (Hartree): -455.176525
Enthalpy at 298.15 K (Hartree): -455.175581
Free energy at 298.15 K (Hartree): -455.218975
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1664.3628284971
Atomization energy at 298.15 K (kcal/mol): -1673.9919541021
Atomization enthalpy at 298.15 K (kcal/mol): -1683.4748701101
Atomization free energy at 298.15 K (kcal/mol): -1548.7650030441