Molecule SMILES: CC(O)C1=C(N)ON=C1
Rotational constants A, B, C (GHz): 2.63971, 1.27773, 1.01471
Dipole moment mu (Debye): 4.6612
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1199.0008
Zero-point vibrational energy (Hartree): 0.135427
Internal energy at 0 K (Hartree): -455.137366
Internal energy at 298.15 K (Hartree): -455.128358
Enthalpy at 298.15 K (Hartree): -455.127414
Free energy at 298.15 K (Hartree): -455.171876
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1634.310794978
Atomization energy at 298.15 K (kcal/mol): -1643.7667280991
Atomization enthalpy at 298.15 K (kcal/mol): -1653.249644107
Atomization free energy at 298.15 K (kcal/mol): -1519.2099566531