Molecule SMILES: CC(CC(C)=O)C(N)=O
Rotational constants A, B, C (GHz): 3.14111, 0.86157, 0.77375
Dipole moment mu (Debye): 1.1528
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1535.3458
Zero-point vibrational energy (Hartree): 0.167143
Internal energy at 0 K (Hartree): -440.351406
Internal energy at 298.15 K (Hartree): -440.340087
Enthalpy at 298.15 K (Hartree): -440.339143
Free energy at 298.15 K (Hartree): -440.390158
Heat capacity at 298.15 K (cal/mol K): 38.561
Atomization energy at 0 K (kcal/mol): -1916.8843727681
Atomization energy at 298.15 K (kcal/mol): -1927.556418331
Atomization enthalpy at 298.15 K (kcal/mol): -1938.818322354
Atomization free energy at 298.15 K (kcal/mol): -1784.697091882