Molecule SMILES: CC1(CC(=N)O1)C(N)=O
Rotational constants A, B, C (GHz): 2.8702, 1.27323, 1.11538
Dipole moment mu (Debye): 2.136
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1136.2875
Zero-point vibrational energy (Hartree): 0.134906
Internal energy at 0 K (Hartree): -455.188687
Internal energy at 298.15 K (Hartree): -455.17968
Enthalpy at 298.15 K (Hartree): -455.178736
Free energy at 298.15 K (Hartree): -455.222713
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -1666.5151843671
Atomization energy at 298.15 K (kcal/mol): -1675.971744997
Atomization enthalpy at 298.15 K (kcal/mol): -1685.4546610051
Atomization free energy at 298.15 K (kcal/mol): -1551.1106316861