Molecule SMILES: CCC12CC=C3CN1C23
Rotational constants A, B, C (GHz): 3.23117, 1.45979, 1.25171
Dipole moment mu (Debye): 0.8875
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1084.5316
Zero-point vibrational energy (Hartree): 0.170825
Internal energy at 0 K (Hartree): -365.895759
Internal energy at 298.15 K (Hartree): -365.88776
Enthalpy at 298.15 K (Hartree): -365.886816
Free energy at 298.15 K (Hartree): -365.928091
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1904.3134849711
Atomization energy at 298.15 K (kcal/mol): -1917.0701154321
Atomization enthalpy at 298.15 K (kcal/mol): -1928.332019455
Atomization free energy at 298.15 K (kcal/mol): -1768.6096436491