Molecule SMILES: CC1(C)CC2C(CO)N12
Rotational constants A, B, C (GHz): 3.24373, 1.10212, 0.98932
Dipole moment mu (Debye): 0.3243
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1303.9998
Zero-point vibrational energy (Hartree): 0.193056
Internal energy at 0 K (Hartree): -404.296138
Internal energy at 298.15 K (Hartree): -404.286569
Enthalpy at 298.15 K (Hartree): -404.285625
Free energy at 298.15 K (Hartree): -404.330003
Heat capacity at 298.15 K (cal/mol K): 36.871
Atomization energy at 0 K (kcal/mol): -2018.5364382051
Atomization energy at 298.15 K (kcal/mol): -2032.0843575151
Atomization enthalpy at 298.15 K (kcal/mol): -2044.532253548
Atomization free energy at 298.15 K (kcal/mol): -1870.1675827361