Molecule SMILES: CC1C2C3CN3C1C2O
Rotational constants A, B, C (GHz): 2.58694, 1.72523, 1.31532
Dipole moment mu (Debye): 0.4471
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1033.2716
Zero-point vibrational energy (Hartree): 0.172681
Internal energy at 0 K (Hartree): -403.076237
Internal energy at 298.15 K (Hartree): -403.068491
Enthalpy at 298.15 K (Hartree): -403.067547
Free energy at 298.15 K (Hartree): -403.107917
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1880.88920151
Atomization energy at 298.15 K (kcal/mol): -1893.8039642391
Atomization enthalpy at 298.15 K (kcal/mol): -1905.065868262
Atomization free energy at 298.15 K (kcal/mol): -1744.5202006481