Molecule SMILES: CC1C2N3CC3C12CO
Rotational constants A, B, C (GHz): 2.3582, 1.44232, 1.17465
Dipole moment mu (Debye): 2.2028
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1151.0535
Zero-point vibrational energy (Hartree): 0.17051
Internal energy at 0 K (Hartree): -403.044012
Internal energy at 298.15 K (Hartree): -403.035224
Enthalpy at 298.15 K (Hartree): -403.03428
Free energy at 298.15 K (Hartree): -403.077443
Heat capacity at 298.15 K (cal/mol K): 33.707
Atomization energy at 0 K (kcal/mol): -1860.667723985
Atomization energy at 298.15 K (kcal/mol): -1872.9286223361
Atomization enthalpy at 298.15 K (kcal/mol): -1884.190526359
Atomization free energy at 298.15 K (kcal/mol): -1725.3974913821