Molecule SMILES: CC12CC3(C)C=CC1N23
Rotational constants A, B, C (GHz): 2.75164, 1.78022, 1.35098
Dipole moment mu (Debye): 1.5849
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1029.9613
Zero-point vibrational energy (Hartree): 0.171171
Internal energy at 0 K (Hartree): -365.989066
Internal energy at 298.15 K (Hartree): -365.981095
Enthalpy at 298.15 K (Hartree): -365.980151
Free energy at 298.15 K (Hartree): -366.020795
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1962.864467234
Atomization energy at 298.15 K (kcal/mol): -1975.6386679471
Atomization enthalpy at 298.15 K (kcal/mol): -1986.90057197
Atomization free energy at 298.15 K (kcal/mol): -1826.7822379851