Molecule SMILES: CC1=CC2OCC1C2=O
Rotational constants A, B, C (GHz): 2.50713, 1.66419, 1.44393
Dipole moment mu (Debye): 3.0508
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 989.5073
Zero-point vibrational energy (Hartree): 0.136684
Internal energy at 0 K (Hartree): -421.841062
Internal energy at 298.15 K (Hartree): -421.833562
Enthalpy at 298.15 K (Hartree): -421.832618
Free energy at 298.15 K (Hartree): -421.872907
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -1745.9283308441
Atomization energy at 298.15 K (kcal/mol): -1756.331802555
Atomization enthalpy at 298.15 K (kcal/mol): -1765.8147185631
Atomization free energy at 298.15 K (kcal/mol): -1629.771394872