Molecule SMILES: CC1C2C3C(C)C1(C)N23
Rotational constants A, B, C (GHz): 1.82762, 1.75332, 1.66823
Dipole moment mu (Debye): 1.725
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1071.5787
Zero-point vibrational energy (Hartree): 0.193635
Internal energy at 0 K (Hartree): -367.168363
Internal energy at 298.15 K (Hartree): -367.159212
Enthalpy at 298.15 K (Hartree): -367.158268
Free energy at 298.15 K (Hartree): -367.201721
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -2075.0323284931
Atomization energy at 298.15 K (kcal/mol): -2088.8431740741
Atomization enthalpy at 298.15 K (kcal/mol): -2101.291070107
Atomization free energy at 298.15 K (kcal/mol): -1926.6013496331