Molecule SMILES: CC1C2C3(C)CC2(C)N13
Rotational constants A, B, C (GHz): 2.36896, 1.7811, 1.18859
Dipole moment mu (Debye): 1.512
Isotropic polarizability alpha (Bohr^3): 87.68
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1139.2279
Zero-point vibrational energy (Hartree): 0.192569
Internal energy at 0 K (Hartree): -367.135792
Internal energy at 298.15 K (Hartree): -367.126617
Enthalpy at 298.15 K (Hartree): -367.125673
Free energy at 298.15 K (Hartree): -367.168925
Heat capacity at 298.15 K (cal/mol K): 35.769
Atomization energy at 0 K (kcal/mol): -2054.593732854
Atomization energy at 298.15 K (kcal/mol): -2068.3895182191
Atomization enthalpy at 298.15 K (kcal/mol): -2080.837414252
Atomization free energy at 298.15 K (kcal/mol): -1906.0215644691