Molecule SMILES: CC1C2C(N2C)C11CC1
Rotational constants A, B, C (GHz): 2.56501, 1.40412, 1.10982
Dipole moment mu (Debye): 1.2141
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1220.3668
Zero-point vibrational energy (Hartree): 0.193244
Internal energy at 0 K (Hartree): -367.149461
Internal energy at 298.15 K (Hartree): -367.140482
Enthalpy at 298.15 K (Hartree): -367.139538
Free energy at 298.15 K (Hartree): -367.182543
Heat capacity at 298.15 K (cal/mol K): 35.316
Atomization energy at 0 K (kcal/mol): -2063.171153375
Atomization energy at 298.15 K (kcal/mol): -2077.0899305041
Atomization enthalpy at 298.15 K (kcal/mol): -2089.537826537
Atomization free energy at 298.15 K (kcal/mol): -1914.5669820311