Molecule SMILES: CN1C(CO)C1C(C)=O
Rotational constants A, B, C (GHz): 2.62981, 1.082, 0.99322
Dipole moment mu (Debye): 2.0117
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1318.9614
Zero-point vibrational energy (Hartree): 0.168106
Internal energy at 0 K (Hartree): -440.262148
Internal energy at 298.15 K (Hartree): -440.251794
Enthalpy at 298.15 K (Hartree): -440.25085
Free energy at 298.15 K (Hartree): -440.297825
Heat capacity at 298.15 K (cal/mol K): 36.878
Atomization energy at 0 K (kcal/mol): -1860.8741744461
Atomization energy at 298.15 K (kcal/mol): -1872.151766194
Atomization enthalpy at 298.15 K (kcal/mol): -1883.413670217
Atomization free energy at 298.15 K (kcal/mol): -1726.757303385