Molecule SMILES: CC(CO)CNC(N)=O
Rotational constants A, B, C (GHz): 3.7909, 0.67255, 0.6077
Dipole moment mu (Debye): 2.7445
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1833.5057
Zero-point vibrational energy (Hartree): 0.1814
Internal energy at 0 K (Hartree): -457.582285
Internal energy at 298.15 K (Hartree): -457.571226
Enthalpy at 298.15 K (Hartree): -457.570281
Free energy at 298.15 K (Hartree): -457.619922
Heat capacity at 298.15 K (cal/mol K): 39.238
Atomization energy at 0 K (kcal/mol): -1912.8162319211
Atomization energy at 298.15 K (kcal/mol): -1924.5393550591
Atomization enthalpy at 298.15 K (kcal/mol): -1936.3936275781
Atomization free energy at 298.15 K (kcal/mol): -1772.935690695