Molecule SMILES: CC12CC=C3CN1C23C
Rotational constants A, B, C (GHz): 2.23544, 2.01083, 1.52764
Dipole moment mu (Debye): 0.8206
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 993.5883
Zero-point vibrational energy (Hartree): 0.169816
Internal energy at 0 K (Hartree): -365.905547
Internal energy at 298.15 K (Hartree): -365.897195
Enthalpy at 298.15 K (Hartree): -365.896251
Free energy at 298.15 K (Hartree): -365.937635
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1910.4555430631
Atomization energy at 298.15 K (kcal/mol): -1922.9906628471
Atomization enthalpy at 298.15 K (kcal/mol): -1934.25256687
Atomization free energy at 298.15 K (kcal/mol): -1774.5985895451