Molecule SMILES: CC(NC=O)C(C)=NO
Rotational constants A, B, C (GHz): 3.09926, 0.91288, 0.77398
Dipole moment mu (Debye): 3.629
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1480.7127
Zero-point vibrational energy (Hartree): 0.156571
Internal energy at 0 K (Hartree): -456.33874
Internal energy at 298.15 K (Hartree): -456.32824
Enthalpy at 298.15 K (Hartree): -456.327295
Free energy at 298.15 K (Hartree): -456.374947
Heat capacity at 298.15 K (cal/mol K): 36.962
Atomization energy at 0 K (kcal/mol): -1760.33217243
Atomization energy at 298.15 K (kcal/mol): -1770.628967611
Atomization enthalpy at 298.15 K (kcal/mol): -1781.29724812
Atomization free energy at 298.15 K (kcal/mol): -1632.925255106