Molecule SMILES: CC1C2C3CC3(CO)N12
Rotational constants A, B, C (GHz): 2.48941, 1.54208, 1.18913
Dipole moment mu (Debye): 2.3835
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1113.9668
Zero-point vibrational energy (Hartree): 0.171057
Internal energy at 0 K (Hartree): -403.077534
Internal energy at 298.15 K (Hartree): -403.068966
Enthalpy at 298.15 K (Hartree): -403.068022
Free energy at 298.15 K (Hartree): -403.110666
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1881.7030806831
Atomization energy at 298.15 K (kcal/mol): -1894.1020310141
Atomization enthalpy at 298.15 K (kcal/mol): -1905.363935037
Atomization free energy at 298.15 K (kcal/mol): -1746.2452228891