Molecule SMILES: CC(C)C12CC3C(C1)N23
Rotational constants A, B, C (GHz): 3.08237, 1.38005, 1.23227
Dipole moment mu (Debye): 1.5401
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1137.7349
Zero-point vibrational energy (Hartree): 0.194901
Internal energy at 0 K (Hartree): -367.167538
Internal energy at 298.15 K (Hartree): -367.159046
Enthalpy at 298.15 K (Hartree): -367.158102
Free energy at 298.15 K (Hartree): -367.200355
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -2074.514633568
Atomization energy at 298.15 K (kcal/mol): -2088.7390075801
Atomization enthalpy at 298.15 K (kcal/mol): -2101.186903613
Atomization free energy at 298.15 K (kcal/mol): -1925.7441723391