Molecule SMILES: CC1(O)C2C3OC1C23O
Rotational constants A, B, C (GHz): 2.72805, 1.7217, 1.32593
Dipole moment mu (Debye): 0.9575
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 982.5724
Zero-point vibrational energy (Hartree): 0.133851
Internal energy at 0 K (Hartree): -458.880406
Internal energy at 298.15 K (Hartree): -458.872353
Enthalpy at 298.15 K (Hartree): -458.871409
Free energy at 298.15 K (Hartree): -458.912278
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1633.9411921771
Atomization energy at 298.15 K (kcal/mol): -1643.997023902
Atomization enthalpy at 298.15 K (kcal/mol): -1653.4799399101
Atomization free energy at 298.15 K (kcal/mol): -1517.5451752761