Molecule SMILES: CC1COCC(=O)OC1
Rotational constants A, B, C (GHz): 3.06944, 1.25255, 0.95258
Dipole moment mu (Debye): 4.7423
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1237.0014
Zero-point vibrational energy (Hartree): 0.159876
Internal energy at 0 K (Hartree): -460.191539
Internal energy at 298.15 K (Hartree): -460.183037
Enthalpy at 298.15 K (Hartree): -460.182093
Free energy at 298.15 K (Hartree): -460.224758
Heat capacity at 298.15 K (cal/mol K): 31.966
Atomization energy at 0 K (kcal/mol): -1828.8373299601
Atomization energy at 298.15 K (kcal/mol): -1840.3885156321
Atomization enthalpy at 298.15 K (kcal/mol): -1851.0574236501
Atomization free energy at 298.15 K (kcal/mol): -1699.91560591