Molecule SMILES: CC1C2C3OC3CN12
Rotational constants A, B, C (GHz): 3.35873, 2.22666, 2.01301
Dipole moment mu (Debye): 0.7568
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 767.6799
Zero-point vibrational energy (Hartree): 0.14339
Internal energy at 0 K (Hartree): -363.814103
Internal energy at 298.15 K (Hartree): -363.807401
Enthalpy at 298.15 K (Hartree): -363.806457
Free energy at 298.15 K (Hartree): -363.844686
Heat capacity at 298.15 K (cal/mol K): 26.425
Atomization energy at 0 K (kcal/mol): -1620.588428166
Atomization energy at 298.15 K (kcal/mol): -1631.4920245501
Atomization enthalpy at 298.15 K (kcal/mol): -1640.975568067
Atomization free energy at 298.15 K (kcal/mol): -1506.0291301081