Molecule SMILES: CC1C2OC2C1OC=O
Rotational constants A, B, C (GHz): 3.24794, 1.09465, 0.94844
Dipole moment mu (Debye): 4.8956
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1246.1208
Zero-point vibrational energy (Hartree): 0.133977
Internal energy at 0 K (Hartree): -458.940524
Internal energy at 298.15 K (Hartree): -458.931977
Enthalpy at 298.15 K (Hartree): -458.931032
Free energy at 298.15 K (Hartree): -458.974684
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1671.6657782391
Atomization energy at 298.15 K (kcal/mol): -1681.411620518
Atomization enthalpy at 298.15 K (kcal/mol): -1690.893909017
Atomization free energy at 298.15 K (kcal/mol): -1556.7055019301