Molecule SMILES: O=CNCC12CC1OC2
Rotational constants A, B, C (GHz): 3.40497, 1.12891, 0.94956
Dipole moment mu (Debye): 4.5187
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1232.9633
Zero-point vibrational energy (Hartree): 0.147508
Internal energy at 0 K (Hartree): -439.059751
Internal energy at 298.15 K (Hartree): -439.051144
Enthalpy at 298.15 K (Hartree): -439.0502
Free energy at 298.15 K (Hartree): -439.094125
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -1734.2108552871
Atomization energy at 298.15 K (kcal/mol): -1744.80759977
Atomization enthalpy at 298.15 K (kcal/mol): -1754.883511783
Atomization free energy at 298.15 K (kcal/mol): -1612.647301771