Molecule SMILES: C1CC11C=C2CC3C2N13
Rotational constants A, B, C (GHz): 3.98131, 1.53994, 1.41472
Dipole moment mu (Debye): 0.8121
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 967.3237
Zero-point vibrational energy (Hartree): 0.148102
Internal energy at 0 K (Hartree): -364.669526
Internal energy at 298.15 K (Hartree): -364.662732
Enthalpy at 298.15 K (Hartree): -364.661788
Free energy at 298.15 K (Hartree): -364.700329
Heat capacity at 298.15 K (cal/mol K): 28.647
Atomization energy at 0 K (kcal/mol): -1762.6928612881
Atomization energy at 298.15 K (kcal/mol): -1774.4285346061
Atomization enthalpy at 298.15 K (kcal/mol): -1784.504446619
Atomization free energy at 298.15 K (kcal/mol): -1639.4005204771