Molecule SMILES: O=CNC1COC2CC12
Rotational constants A, B, C (GHz): 3.89713, 1.03645, 0.92474
Dipole moment mu (Debye): 3.7022
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1266.6496
Zero-point vibrational energy (Hartree): 0.148952
Internal energy at 0 K (Hartree): -439.092762
Internal energy at 298.15 K (Hartree): -439.084617
Enthalpy at 298.15 K (Hartree): -439.083673
Free energy at 298.15 K (Hartree): -439.127157
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1754.925554886
Atomization energy at 298.15 K (kcal/mol): -1765.812208527
Atomization enthalpy at 298.15 K (kcal/mol): -1775.88812054
Atomization free energy at 298.15 K (kcal/mol): -1633.375179059