Molecule SMILES: CCC12CCC=CC1N2
Rotational constants A, B, C (GHz): 3.24398, 1.25322, 1.04765
Dipole moment mu (Debye): 1.5821
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1240.235
Zero-point vibrational energy (Hartree): 0.196319
Internal energy at 0 K (Hartree): -367.213021
Internal energy at 298.15 K (Hartree): -367.204421
Enthalpy at 298.15 K (Hartree): -367.203477
Free energy at 298.15 K (Hartree): -367.246045
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -2103.0556254151
Atomization energy at 298.15 K (kcal/mol): -2117.2122284551
Atomization enthalpy at 298.15 K (kcal/mol): -2129.660124488
Atomization free energy at 298.15 K (kcal/mol): -1954.4150585491