Molecule SMILES: CC1C=C2CC3(C)C2N13
Rotational constants A, B, C (GHz): 2.79195, 1.655, 1.3637
Dipole moment mu (Debye): 0.902
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1041.5558
Zero-point vibrational energy (Hartree): 0.170037
Internal energy at 0 K (Hartree): -365.898027
Internal energy at 298.15 K (Hartree): -365.889863
Enthalpy at 298.15 K (Hartree): -365.888918
Free energy at 298.15 K (Hartree): -365.930144
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1905.7366753831
Atomization energy at 298.15 K (kcal/mol): -1918.3897668591
Atomization enthalpy at 298.15 K (kcal/mol): -1929.651043373
Atomization free energy at 298.15 K (kcal/mol): -1769.8979196261