Molecule SMILES: CC12C(OC1=N)C2C=O
Rotational constants A, B, C (GHz): 2.43599, 1.34429, 1.16153
Dipole moment mu (Debye): 3.1565
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1119.4027
Zero-point vibrational energy (Hartree): 0.122348
Internal energy at 0 K (Hartree): -437.865424
Internal energy at 298.15 K (Hartree): -437.856936
Enthalpy at 298.15 K (Hartree): -437.855992
Free energy at 298.15 K (Hartree): -437.898842
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1612.6115337581
Atomization energy at 298.15 K (kcal/mol): -1621.505846324
Atomization enthalpy at 298.15 K (kcal/mol): -1630.395766327
Atomization free energy at 298.15 K (kcal/mol): -1503.81904341