Molecule SMILES: CC12C3CC1N(C=O)C23
Rotational constants A, B, C (GHz): 3.76677, 1.25154, 1.17646
Dipole moment mu (Debye): 4.2158
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1108.7176
Zero-point vibrational energy (Hartree): 0.147843
Internal energy at 0 K (Hartree): -401.912444
Internal energy at 298.15 K (Hartree): -401.904612
Enthalpy at 298.15 K (Hartree): -401.903668
Free energy at 298.15 K (Hartree): -401.944806
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1778.450239787
Atomization energy at 298.15 K (kcal/mol): -1789.533931254
Atomization enthalpy at 298.15 K (kcal/mol): -1799.609843267
Atomization free energy at 298.15 K (kcal/mol): -1655.8801618351