Molecule SMILES: CC12CC(C1)OC2=N
Rotational constants A, B, C (GHz): 2.83336, 2.68372, 1.76626
Dipole moment mu (Debye): 2.8154
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 794.5103
Zero-point vibrational energy (Hartree): 0.143791
Internal energy at 0 K (Hartree): -363.864396
Internal energy at 298.15 K (Hartree): -363.857629
Enthalpy at 298.15 K (Hartree): -363.856685
Free energy at 298.15 K (Hartree): -363.894944
Heat capacity at 298.15 K (cal/mol K): 27.072
Atomization energy at 0 K (kcal/mol): -1652.1477383031
Atomization energy at 298.15 K (kcal/mol): -1663.010546602
Atomization enthalpy at 298.15 K (kcal/mol): -1672.494090119
Atomization free energy at 298.15 K (kcal/mol): -1537.5664774301