Molecule SMILES: CC(CC(C)=O)NC=O
Rotational constants A, B, C (GHz): 2.713, 0.94917, 0.80622
Dipole moment mu (Debye): 4.1614
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1484.1402
Zero-point vibrational energy (Hartree): 0.168535
Internal energy at 0 K (Hartree): -440.340563
Internal energy at 298.15 K (Hartree): -440.330183
Enthalpy at 298.15 K (Hartree): -440.329239
Free energy at 298.15 K (Hartree): -440.376951
Heat capacity at 298.15 K (cal/mol K): 36.595
Atomization energy at 0 K (kcal/mol): -1910.080292681
Atomization energy at 298.15 K (kcal/mol): -1921.341569195
Atomization enthalpy at 298.15 K (kcal/mol): -1932.603473218
Atomization free energy at 298.15 K (kcal/mol): -1776.4095805191