Molecule SMILES: CC1C2OC1C(O)C2C
Rotational constants A, B, C (GHz): 2.47371, 1.44496, 1.32417
Dipole moment mu (Debye): 1.821
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1114.7738
Zero-point vibrational energy (Hartree): 0.182562
Internal energy at 0 K (Hartree): -424.20639
Internal energy at 298.15 K (Hartree): -424.197589
Enthalpy at 298.15 K (Hartree): -424.196645
Free energy at 298.15 K (Hartree): -424.239221
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -1974.4896989681
Atomization energy at 298.15 K (kcal/mol): -1987.630992446
Atomization enthalpy at 298.15 K (kcal/mol): -1999.485892474
Atomization free energy at 298.15 K (kcal/mol): -1832.209563326