Molecule SMILES: CC12CC=CC1(C)N2
Rotational constants A, B, C (GHz): 2.72361, 2.46639, 1.62893
Dipole moment mu (Debye): 1.6539
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 872.9502
Zero-point vibrational energy (Hartree): 0.16563
Internal energy at 0 K (Hartree): -327.921832
Internal energy at 298.15 K (Hartree): -327.914059
Enthalpy at 298.15 K (Hartree): -327.913115
Free energy at 298.15 K (Hartree): -327.95314
Heat capacity at 298.15 K (cal/mol K): 30.728
Atomization energy at 0 K (kcal/mol): -1824.522578076
Atomization energy at 298.15 K (kcal/mol): -1836.5318453181
Atomization enthalpy at 298.15 K (kcal/mol): -1847.201380845
Atomization free energy at 298.15 K (kcal/mol): -1697.3032859431