Molecule SMILES: C1N2CC11CC=CC21
Rotational constants A, B, C (GHz): 4.34504, 2.22735, 1.92679
Dipole moment mu (Debye): 2.1537
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 747.8848
Zero-point vibrational energy (Hartree): 0.145117
Internal energy at 0 K (Hartree): -326.623791
Internal energy at 298.15 K (Hartree): -326.618098
Enthalpy at 298.15 K (Hartree): -326.617154
Free energy at 298.15 K (Hartree): -326.653107
Heat capacity at 298.15 K (cal/mol K): 24.416
Atomization energy at 0 K (kcal/mol): -1637.841788121
Atomization energy at 298.15 K (kcal/mol): -1649.379168595
Atomization enthalpy at 298.15 K (kcal/mol): -1658.862712112
Atomization free energy at 298.15 K (kcal/mol): -1522.743459832