Molecule SMILES: C1C(CN1C=O)(C#N)O
Rotational constants A, B, C (GHz): 3.63978, 0.96496, 0.90129
Dipole moment mu (Debye): 3.7641
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1277.0917
Zero-point vibrational energy (Hartree): 0.111335
Internal energy at 0 K (Hartree): -453.952366
Internal energy at 298.15 K (Hartree): -453.9435
Enthalpy at 298.15 K (Hartree): -453.942556
Free energy at 298.15 K (Hartree): -453.987272
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1518.564249892
Atomization energy at 298.15 K (kcal/mol): -1526.332183803
Atomization enthalpy at 298.15 K (kcal/mol): -1534.6291078011
Atomization free energy at 298.15 K (kcal/mol): -1417.082866903