Molecule SMILES: CN=COC1CN(C1)C
Rotational constants A, B, C (GHz): 6.28206, 0.63925, 0.61899
Dipole moment mu (Debye): 3.3615
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1889.4542
Zero-point vibrational energy (Hartree): 0.180417
Internal energy at 0 K (Hartree): -420.369941
Internal energy at 298.15 K (Hartree): -420.359865
Enthalpy at 298.15 K (Hartree): -420.35892
Free energy at 298.15 K (Hartree): -420.406372
Heat capacity at 298.15 K (cal/mol K): 35.368
Atomization energy at 0 K (kcal/mol): -1916.244313588
Atomization energy at 298.15 K (kcal/mol): -1928.584905582
Atomization enthalpy at 298.15 K (kcal/mol): -1940.439178101
Atomization free energy at 298.15 K (kcal/mol): -1775.86302018