Molecule SMILES: CC1C2OCC12CO
Rotational constants A, B, C (GHz): 3.11636, 1.67021, 1.37582
Dipole moment mu (Debye): 1.6161
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 965.9859
Zero-point vibrational energy (Hartree): 0.153146
Internal energy at 0 K (Hartree): -384.888667
Internal energy at 298.15 K (Hartree): -384.880477
Enthalpy at 298.15 K (Hartree): -384.879533
Free energy at 298.15 K (Hartree): -384.921322
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1679.3063278231
Atomization energy at 298.15 K (kcal/mol): -1690.164743559
Atomization enthalpy at 298.15 K (kcal/mol): -1700.241283081
Atomization free energy at 298.15 K (kcal/mol): -1559.413830774