Molecule SMILES: C1C2N3CC22C=CCC132
Rotational constants A, B, C (GHz): 3.09505, 1.95031, 1.74931
Dipole moment mu (Debye): 1.9335
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 865.1328
Zero-point vibrational energy (Hartree): 0.14984
Internal energy at 0 K (Hartree): -364.694231
Internal energy at 298.15 K (Hartree): -364.687947
Enthalpy at 298.15 K (Hartree): -364.687002
Free energy at 298.15 K (Hartree): -364.724346
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1778.195471133
Atomization energy at 298.15 K (kcal/mol): -1790.2511740411
Atomization enthalpy at 298.15 K (kcal/mol): -1800.326458545
Atomization free energy at 298.15 K (kcal/mol): -1654.47140413