Molecule SMILES: CC12C=CC3C1CCN23
Rotational constants A, B, C (GHz): 2.68985, 2.06508, 1.56847
Dipole moment mu (Debye): 1.3936
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 932.9662
Zero-point vibrational energy (Hartree): 0.173278
Internal energy at 0 K (Hartree): -365.97486
Internal energy at 298.15 K (Hartree): -365.967805
Enthalpy at 298.15 K (Hartree): -365.966861
Free energy at 298.15 K (Hartree): -366.005638
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1953.95007438
Atomization energy at 298.15 K (kcal/mol): -1967.2990733371
Atomization enthalpy at 298.15 K (kcal/mol): -1978.56097736
Atomization free energy at 298.15 K (kcal/mol): -1817.271084072