Molecule SMILES: CC1=CC2OC1C2CO
Rotational constants A, B, C (GHz): 3.87076, 1.03491, 1.00843
Dipole moment mu (Debye): 1.5664
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1271.5234
Zero-point vibrational energy (Hartree): 0.158594
Internal energy at 0 K (Hartree): -422.973714
Internal energy at 298.15 K (Hartree): -422.965117
Enthalpy at 298.15 K (Hartree): -422.964173
Free energy at 298.15 K (Hartree): -423.007023
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1828.826034798
Atomization energy at 298.15 K (kcal/mol): -1840.3182346241
Atomization enthalpy at 298.15 K (kcal/mol): -1850.9871426421
Atomization free energy at 298.15 K (kcal/mol): -1700.21681023