Molecule SMILES: CC12C3CN1C(=O)CC23
Rotational constants A, B, C (GHz): 2.82326, 1.5647, 1.54586
Dipole moment mu (Debye): 3.9629
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 974.8704
Zero-point vibrational energy (Hartree): 0.148569
Internal energy at 0 K (Hartree): -401.937122
Internal energy at 298.15 K (Hartree): -401.929677
Enthalpy at 298.15 K (Hartree): -401.928733
Free energy at 298.15 K (Hartree): -401.968842
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -1793.935906889
Atomization energy at 298.15 K (kcal/mol): -1805.2624443391
Atomization enthalpy at 298.15 K (kcal/mol): -1815.338356352
Atomization free energy at 298.15 K (kcal/mol): -1670.962968159