Molecule SMILES: CC1C2OC(C2O)C1C
Rotational constants A, B, C (GHz): 2.45477, 1.43789, 1.28847
Dipole moment mu (Debye): 1.7105
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1120.5359
Zero-point vibrational energy (Hartree): 0.183135
Internal energy at 0 K (Hartree): -424.204432
Internal energy at 298.15 K (Hartree): -424.195941
Enthalpy at 298.15 K (Hartree): -424.194997
Free energy at 298.15 K (Hartree): -424.236919
Heat capacity at 298.15 K (cal/mol K): 33.936
Atomization energy at 0 K (kcal/mol): -1973.2610363461
Atomization energy at 298.15 K (kcal/mol): -1986.596857614
Atomization enthalpy at 298.15 K (kcal/mol): -1998.451757642
Atomization free energy at 298.15 K (kcal/mol): -1830.765037608