Molecule SMILES: O=CC12CC1COC=N2
Rotational constants A, B, C (GHz): 3.58476, 1.37349, 1.16088
Dipole moment mu (Debye): 2.6235
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1041.223
Zero-point vibrational energy (Hartree): 0.125001
Internal energy at 0 K (Hartree): -437.894809
Internal energy at 298.15 K (Hartree): -437.887267
Enthalpy at 298.15 K (Hartree): -437.886323
Free energy at 298.15 K (Hartree): -437.926965
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1631.0508857231
Atomization energy at 298.15 K (kcal/mol): -1640.5388218031
Atomization enthalpy at 298.15 K (kcal/mol): -1649.428741806
Atomization free energy at 298.15 K (kcal/mol): -1521.4664790171