Molecule SMILES: CC12C3C4CC1(C)C4N23
Rotational constants A, B, C (GHz): 2.3111, 2.21316, 1.56603
Dipole moment mu (Debye): 1.8317
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 954.2432
Zero-point vibrational energy (Hartree): 0.17136
Internal energy at 0 K (Hartree): -365.943653
Internal energy at 298.15 K (Hartree): -365.935973
Enthalpy at 298.15 K (Hartree): -365.935029
Free energy at 298.15 K (Hartree): -365.975147
Heat capacity at 298.15 K (cal/mol K): 31.275
Atomization energy at 0 K (kcal/mol): -1934.367401017
Atomization energy at 298.15 K (kcal/mol): -1947.3242068491
Atomization enthalpy at 298.15 K (kcal/mol): -1958.586110872
Atomization free energy at 298.15 K (kcal/mol): -1798.1377071531