Molecule SMILES: CC12CC3C=CC1N23
Rotational constants A, B, C (GHz): 4.37507, 2.17542, 1.82395
Dipole moment mu (Debye): 1.7115
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 776.5164
Zero-point vibrational energy (Hartree): 0.143961
Internal energy at 0 K (Hartree): -326.692281
Internal energy at 298.15 K (Hartree): -326.68589
Enthalpy at 298.15 K (Hartree): -326.684945
Free energy at 298.15 K (Hartree): -326.722306
Heat capacity at 298.15 K (cal/mol K): 26.091
Atomization energy at 0 K (kcal/mol): -1680.819879531
Atomization energy at 298.15 K (kcal/mol): -1691.919258723
Atomization enthalpy at 298.15 K (kcal/mol): -1701.402174731
Atomization free energy at 298.15 K (kcal/mol): -1566.1664551231