Molecule SMILES: CC1CC2=C(C)N=CN12
Rotational constants A, B, C (GHz): 3.58809, 1.27138, 1.00617
Dipole moment mu (Debye): 3.9629
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1222.5605
Zero-point vibrational energy (Hartree): 0.160474
Internal energy at 0 K (Hartree): -382.088841
Internal energy at 298.15 K (Hartree): -382.080321
Enthalpy at 298.15 K (Hartree): -382.079377
Free energy at 298.15 K (Hartree): -382.122382
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1876.8700063651
Atomization energy at 298.15 K (kcal/mol): -1888.4105243841
Atomization enthalpy at 298.15 K (kcal/mol): -1899.079432402
Atomization free energy at 298.15 K (kcal/mol): -1748.3021973911