Molecule SMILES: OC12COC1C(=O)NC2
Rotational constants A, B, C (GHz): 2.73863, 1.59633, 1.28192
Dipole moment mu (Debye): 5.7304
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 993.9291
Zero-point vibrational energy (Hartree): 0.12494
Internal energy at 0 K (Hartree): -475.031146
Internal energy at 298.15 K (Hartree): -475.023265
Enthalpy at 298.15 K (Hartree): -475.022321
Free energy at 298.15 K (Hartree): -475.063832
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1579.9277274931
Atomization energy at 298.15 K (kcal/mol): -1589.202310513
Atomization enthalpy at 298.15 K (kcal/mol): -1598.092230516
Atomization free energy at 298.15 K (kcal/mol): -1470.419876885