Molecule SMILES: CC1C2CC3N(C2)C13C
Rotational constants A, B, C (GHz): 2.24994, 2.02531, 1.49529
Dipole moment mu (Debye): 1.6316
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1014.3243
Zero-point vibrational energy (Hartree): 0.196822
Internal energy at 0 K (Hartree): -367.224157
Internal energy at 298.15 K (Hartree): -367.216272
Enthalpy at 298.15 K (Hartree): -367.215328
Free energy at 298.15 K (Hartree): -367.25587
Heat capacity at 298.15 K (cal/mol K): 32.409
Atomization energy at 0 K (kcal/mol): -2110.043565639
Atomization energy at 298.15 K (kcal/mol): -2124.6488376141
Atomization enthalpy at 298.15 K (kcal/mol): -2137.096733647
Atomization free energy at 298.15 K (kcal/mol): -1960.5803344741