Molecule SMILES: CC1=CC2OC1C2C=O
Rotational constants A, B, C (GHz): 3.68751, 1.10463, 1.02151
Dipole moment mu (Debye): 3.0993
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1207.3985
Zero-point vibrational energy (Hartree): 0.13481
Internal energy at 0 K (Hartree): -421.787397
Internal energy at 298.15 K (Hartree): -421.7794
Enthalpy at 298.15 K (Hartree): -421.778456
Free energy at 298.15 K (Hartree): -421.820205
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1712.2530603591
Atomization energy at 298.15 K (kcal/mol): -1722.344660097
Atomization enthalpy at 298.15 K (kcal/mol): -1731.827576105
Atomization free energy at 298.15 K (kcal/mol): -1596.700415554