Molecule SMILES: CC12C3CN1C(=O)C23O
Rotational constants A, B, C (GHz): 2.1889, 1.88081, 1.51409
Dipole moment mu (Debye): 4.3668
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 953.5542
Zero-point vibrational energy (Hartree): 0.123209
Internal energy at 0 K (Hartree): -437.833843
Internal energy at 298.15 K (Hartree): -437.825827
Enthalpy at 298.15 K (Hartree): -437.824883
Free energy at 298.15 K (Hartree): -437.866155
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1592.794172029
Atomization energy at 298.15 K (kcal/mol): -1601.9846688431
Atomization enthalpy at 298.15 K (kcal/mol): -1610.874588846
Atomization free energy at 298.15 K (kcal/mol): -1483.307656727