Molecule SMILES: CCC(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.49063, 1.72169, 1.09549
Dipole moment mu (Debye): 1.4946
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1079.8522
Zero-point vibrational energy (Hartree): 0.140261
Internal energy at 0 K (Hartree): -401.050747
Internal energy at 298.15 K (Hartree): -401.041684
Enthalpy at 298.15 K (Hartree): -401.04074
Free energy at 298.15 K (Hartree): -401.084964
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1632.4088151991
Atomization energy at 298.15 K (kcal/mol): -1641.830235325
Atomization enthalpy at 298.15 K (kcal/mol): -1651.3137788421
Atomization free energy at 298.15 K (kcal/mol): -1519.873861175