Molecule SMILES: O=CC12C3CC1=CCN23
Rotational constants A, B, C (GHz): 2.96752, 1.57212, 1.44554
Dipole moment mu (Debye): 3.465
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 958.0264
Zero-point vibrational energy (Hartree): 0.123895
Internal energy at 0 K (Hartree): -400.628403
Internal energy at 298.15 K (Hartree): -400.621287
Enthalpy at 298.15 K (Hartree): -400.620343
Free energy at 298.15 K (Hartree): -400.660034
Heat capacity at 298.15 K (cal/mol K): 27.69
Atomization energy at 0 K (kcal/mol): -1600.5545758321
Atomization energy at 298.15 K (kcal/mol): -1610.3104582551
Atomization enthalpy at 298.15 K (kcal/mol): -1619.200378258
Atomization free energy at 298.15 K (kcal/mol): -1490.8967505731