Molecule SMILES: CC1C2COCC(=O)N12
Rotational constants A, B, C (GHz): 2.09909, 2.02529, 1.4
Dipole moment mu (Debye): 3.6043
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 987.8931
Zero-point vibrational energy (Hartree): 0.148677
Internal energy at 0 K (Hartree): -439.083956
Internal energy at 298.15 K (Hartree): -439.076022
Enthalpy at 298.15 K (Hartree): -439.075078
Free energy at 298.15 K (Hartree): -439.116313
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1749.3997106321
Atomization energy at 298.15 K (kcal/mol): -1760.4187686721
Atomization enthalpy at 298.15 K (kcal/mol): -1770.4946806851
Atomization free energy at 298.15 K (kcal/mol): -1626.570471463