Molecule SMILES: CC1(C)C=C2CC3C2N13
Rotational constants A, B, C (GHz): 3.17811, 1.58402, 1.50828
Dipole moment mu (Debye): 0.7729
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 994.6196
Zero-point vibrational energy (Hartree): 0.170034
Internal energy at 0 K (Hartree): -365.894233
Internal energy at 298.15 K (Hartree): -365.886285
Enthalpy at 298.15 K (Hartree): -365.88534
Free energy at 298.15 K (Hartree): -365.925932
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1903.355906237
Atomization energy at 298.15 K (kcal/mol): -1916.1445396571
Atomization enthalpy at 298.15 K (kcal/mol): -1927.405816171
Atomization free energy at 298.15 K (kcal/mol): -1767.2548517181