Molecule SMILES: CC1(C)C=CCN2CC12
Rotational constants A, B, C (GHz): 2.47174, 1.59869, 1.34445
Dipole moment mu (Debye): 1.2417
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1094.749
Zero-point vibrational energy (Hartree): 0.194798
Internal energy at 0 K (Hartree): -367.201143
Internal energy at 298.15 K (Hartree): -367.192471
Enthalpy at 298.15 K (Hartree): -367.191527
Free energy at 298.15 K (Hartree): -367.233765
Heat capacity at 298.15 K (cal/mol K): 34.778
Atomization energy at 0 K (kcal/mol): -2095.6020735131
Atomization energy at 298.15 K (kcal/mol): -2109.7134959051
Atomization enthalpy at 298.15 K (kcal/mol): -2122.161391938
Atomization free energy at 298.15 K (kcal/mol): -1946.7092480291