Molecule SMILES: CC1C2CN3C2C13CO
Rotational constants A, B, C (GHz): 2.48365, 1.61727, 1.28047
Dipole moment mu (Debye): 2.2068
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1071.6979
Zero-point vibrational energy (Hartree): 0.171376
Internal energy at 0 K (Hartree): -403.079204
Internal energy at 298.15 K (Hartree): -403.070769
Enthalpy at 298.15 K (Hartree): -403.069825
Free energy at 298.15 K (Hartree): -403.112478
Heat capacity at 298.15 K (cal/mol K): 32.442
Atomization energy at 0 K (kcal/mol): -1882.751020713
Atomization energy at 298.15 K (kcal/mol): -1895.233429741
Atomization enthalpy at 298.15 K (kcal/mol): -1906.495333764
Atomization free energy at 298.15 K (kcal/mol): -1747.382269197