Molecule SMILES: O=C1C2C3C(CN23)C1=O
Rotational constants A, B, C (GHz): 2.83978, 1.92489, 1.38389
Dipole moment mu (Debye): 3.874
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1489
Electronic spatial extent r2 (Bohr^2): 892.1673
Zero-point vibrational energy (Hartree): 0.102113
Internal energy at 0 K (Hartree): -436.659497
Internal energy at 298.15 K (Hartree): -436.652971
Enthalpy at 298.15 K (Hartree): -436.652027
Free energy at 298.15 K (Hartree): -436.690535
Heat capacity at 298.15 K (cal/mol K): 25.4
Atomization energy at 0 K (kcal/mol): -1483.7331078291
Atomization energy at 298.15 K (kcal/mol): -1492.081487565
Atomization enthalpy at 298.15 K (kcal/mol): -1499.785415558
Atomization free energy at 298.15 K (kcal/mol): -1386.818107833