Molecule SMILES: C1C(=O)CC12COC2
Rotational constants A, B, C (GHz): 5.94261, 1.25131, 1.23634
Dipole moment mu (Debye): 0.9286
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 989.2135
Zero-point vibrational energy (Hartree): 0.129136
Internal energy at 0 K (Hartree): -383.720835
Internal energy at 298.15 K (Hartree): -383.713376
Enthalpy at 298.15 K (Hartree): -383.712432
Free energy at 298.15 K (Hartree): -383.755653
Heat capacity at 298.15 K (cal/mol K): 26.966
Atomization energy at 0 K (kcal/mol): -1574.3328572491
Atomization energy at 298.15 K (kcal/mol): -1583.8728765761
Atomization enthalpy at 298.15 K (kcal/mol): -1592.763424088
Atomization free energy at 298.15 K (kcal/mol): -1469.168623939