Molecule SMILES: CC(O)C1=C(C)ON=C1
Rotational constants A, B, C (GHz): 2.55949, 1.27927, 1.01053
Dipole moment mu (Debye): 4.4344
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1227.6031
Zero-point vibrational energy (Hartree): 0.146185
Internal energy at 0 K (Hartree): -439.087841
Internal energy at 298.15 K (Hartree): -439.07855
Enthalpy at 298.15 K (Hartree): -439.077606
Free energy at 298.15 K (Hartree): -439.122786
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1751.8375830971
Atomization energy at 298.15 K (kcal/mol): -1762.0051114241
Atomization enthalpy at 298.15 K (kcal/mol): -1772.081023437
Atomization free energy at 298.15 K (kcal/mol): -1630.6323372201