Molecule SMILES: CC12C3CN1C(=O)C23
Rotational constants A, B, C (GHz): 3.59441, 2.16512, 1.83574
Dipole moment mu (Debye): 4.3826
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 771.0559
Zero-point vibrational energy (Hartree): 0.119201
Internal energy at 0 K (Hartree): -362.619244
Internal energy at 298.15 K (Hartree): -362.612622
Enthalpy at 298.15 K (Hartree): -362.611678
Free energy at 298.15 K (Hartree): -362.6499
Heat capacity at 298.15 K (cal/mol K): 25.442
Atomization energy at 0 K (kcal/mol): -1498.655271849
Atomization energy at 298.15 K (kcal/mol): -1507.831963465
Atomization enthalpy at 298.15 K (kcal/mol): -1516.129514972
Atomization free energy at 298.15 K (kcal/mol): -1397.5127437201