Molecule SMILES: CN=COC1CN2CC12
Rotational constants A, B, C (GHz): 4.95419, 0.88609, 0.81906
Dipole moment mu (Debye): 1.8711
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1444.8366
Zero-point vibrational energy (Hartree): 0.159154
Internal energy at 0 K (Hartree): -419.154479
Internal energy at 298.15 K (Hartree): -419.145842
Enthalpy at 298.15 K (Hartree): -419.144898
Free energy at 298.15 K (Hartree): -419.18843
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1781.382589344
Atomization energy at 298.15 K (kcal/mol): -1792.849061301
Atomization enthalpy at 298.15 K (kcal/mol): -1803.517969319
Atomization free energy at 298.15 K (kcal/mol): -1652.816035388