Molecule SMILES: CC1C=C(CO)C2OC12
Rotational constants A, B, C (GHz): 2.98035, 1.20052, 0.94869
Dipole moment mu (Debye): 1.8246
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1270.2828
Zero-point vibrational energy (Hartree): 0.15848
Internal energy at 0 K (Hartree): -423.008814
Internal energy at 298.15 K (Hartree): -422.999994
Enthalpy at 298.15 K (Hartree): -422.99905
Free energy at 298.15 K (Hartree): -423.042405
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1850.851600698
Atomization energy at 298.15 K (kcal/mol): -1862.2038660171
Atomization enthalpy at 298.15 K (kcal/mol): -1872.8727740351
Atomization free energy at 298.15 K (kcal/mol): -1722.419333668