Molecule SMILES: CC1C2C3N2C(C)C13C
Rotational constants A, B, C (GHz): 1.8286, 1.73901, 1.70947
Dipole moment mu (Debye): 1.8451
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1065.7635
Zero-point vibrational energy (Hartree): 0.193253
Internal energy at 0 K (Hartree): -367.154513
Internal energy at 298.15 K (Hartree): -367.145306
Enthalpy at 298.15 K (Hartree): -367.144361
Free energy at 298.15 K (Hartree): -367.188186
Heat capacity at 298.15 K (cal/mol K): 35.325
Atomization energy at 0 K (kcal/mol): -2066.341328843
Atomization energy at 298.15 K (kcal/mol): -2080.1170339201
Atomization enthalpy at 298.15 K (kcal/mol): -2092.564302444
Atomization free energy at 298.15 K (kcal/mol): -1918.108015318