Molecule SMILES: CC1CC=C2CN3C1C23
Rotational constants A, B, C (GHz): 2.71598, 1.7804, 1.55388
Dipole moment mu (Debye): 1.4637
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 965.8122
Zero-point vibrational energy (Hartree): 0.172823
Internal energy at 0 K (Hartree): -365.927047
Internal energy at 298.15 K (Hartree): -365.919666
Enthalpy at 298.15 K (Hartree): -365.918722
Free energy at 298.15 K (Hartree): -365.958313
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1923.9469865631
Atomization energy at 298.15 K (kcal/mol): -1937.0914175861
Atomization enthalpy at 298.15 K (kcal/mol): -1948.353321609
Atomization free energy at 298.15 K (kcal/mol): -1787.5742206471