Molecule SMILES: O=CNC12CC1COC2
Rotational constants A, B, C (GHz): 3.80095, 1.13336, 1.06199
Dipole moment mu (Debye): 4.0215
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1169.3342
Zero-point vibrational energy (Hartree): 0.148724
Internal energy at 0 K (Hartree): -439.096979
Internal energy at 298.15 K (Hartree): -439.088826
Enthalpy at 298.15 K (Hartree): -439.087881
Free energy at 298.15 K (Hartree): -439.130735
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1757.571760339
Atomization energy at 298.15 K (kcal/mol): -1768.4533939081
Atomization enthalpy at 298.15 K (kcal/mol): -1778.528678412
Atomization free energy at 298.15 K (kcal/mol): -1635.620406261