Molecule SMILES: CC1N2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.70418, 2.33903, 1.93383
Dipole moment mu (Debye): 0.7592
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 762.6377
Zero-point vibrational energy (Hartree): 0.142723
Internal energy at 0 K (Hartree): -326.607339
Internal energy at 298.15 K (Hartree): -326.600808
Enthalpy at 298.15 K (Hartree): -326.599864
Free energy at 298.15 K (Hartree): -326.637523
Heat capacity at 298.15 K (cal/mol K): 26.469
Atomization energy at 0 K (kcal/mol): -1627.518010053
Atomization energy at 298.15 K (kcal/mol): -1638.529537985
Atomization enthalpy at 298.15 K (kcal/mol): -1648.013081502
Atomization free energy at 298.15 K (kcal/mol): -1512.964359576