Molecule SMILES: CC1=C2COC2CC1=O
Rotational constants A, B, C (GHz): 2.87701, 1.51822, 1.05005
Dipole moment mu (Debye): 2.5692
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1113.7065
Zero-point vibrational energy (Hartree): 0.135594
Internal energy at 0 K (Hartree): -421.823958
Internal energy at 298.15 K (Hartree): -421.815856
Enthalpy at 298.15 K (Hartree): -421.814912
Free energy at 298.15 K (Hartree): -421.857104
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1735.1954169081
Atomization energy at 298.15 K (kcal/mol): -1745.221128201
Atomization enthalpy at 298.15 K (kcal/mol): -1754.704044209
Atomization free energy at 298.15 K (kcal/mol): -1619.854870145