Molecule SMILES: CC12CC(C=C1)N1CC21
Rotational constants A, B, C (GHz): 2.61034, 1.9491, 1.66989
Dipole moment mu (Debye): 1.4392
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 931.6216
Zero-point vibrational energy (Hartree): 0.17335
Internal energy at 0 K (Hartree): -365.982464
Internal energy at 298.15 K (Hartree): -365.975464
Enthalpy at 298.15 K (Hartree): -365.97452
Free energy at 298.15 K (Hartree): -366.013144
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1958.7216528161
Atomization energy at 298.15 K (kcal/mol): -1972.1051647681
Atomization enthalpy at 298.15 K (kcal/mol): -1983.367068791
Atomization free energy at 298.15 K (kcal/mol): -1821.9811666261