Molecule SMILES: CC(O)C1=COC(=O)N1
Rotational constants A, B, C (GHz): 3.93532, 1.04997, 0.85866
Dipole moment mu (Debye): 4.8494
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1291.0877
Zero-point vibrational energy (Hartree): 0.124066
Internal energy at 0 K (Hartree): -475.076583
Internal energy at 298.15 K (Hartree): -475.068051
Enthalpy at 298.15 K (Hartree): -475.067107
Free energy at 298.15 K (Hartree): -475.110122
Heat capacity at 298.15 K (cal/mol K): 31.541
Atomization energy at 0 K (kcal/mol): -1608.4398539261
Atomization energy at 298.15 K (kcal/mol): -1617.3059285871
Atomization enthalpy at 298.15 K (kcal/mol): -1626.1958485901
Atomization free energy at 298.15 K (kcal/mol): -1499.467268495