Molecule SMILES: CN=C1CNC2CC2O1
Rotational constants A, B, C (GHz): 3.47497, 1.27557, 1.00866
Dipole moment mu (Debye): 2.9886
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1205.6084
Zero-point vibrational energy (Hartree): 0.16029
Internal energy at 0 K (Hartree): -419.18544
Internal energy at 298.15 K (Hartree): -419.177015
Enthalpy at 298.15 K (Hartree): -419.176071
Free energy at 298.15 K (Hartree): -419.219054
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1800.810895493
Atomization energy at 298.15 K (kcal/mol): -1812.410399358
Atomization enthalpy at 298.15 K (kcal/mol): -1823.079307376
Atomization free energy at 298.15 K (kcal/mol): -1672.032871004