Molecule SMILES: CC12C3CN1C(CO)C23
Rotational constants A, B, C (GHz): 2.79224, 1.38815, 1.22019
Dipole moment mu (Debye): 3.1147
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1119.3503
Zero-point vibrational energy (Hartree): 0.171761
Internal energy at 0 K (Hartree): -403.074828
Internal energy at 298.15 K (Hartree): -403.066649
Enthalpy at 298.15 K (Hartree): -403.065705
Free energy at 298.15 K (Hartree): -403.107389
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1880.0050413291
Atomization energy at 298.15 K (kcal/mol): -1892.648092661
Atomization enthalpy at 298.15 K (kcal/mol): -1903.909996684
Atomization free energy at 298.15 K (kcal/mol): -1744.188875896