Molecule SMILES: CC1C2OC1(C)C2CO
Rotational constants A, B, C (GHz): 2.58474, 1.22925, 1.12547
Dipole moment mu (Debye): 2.8758
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1227.8624
Zero-point vibrational energy (Hartree): 0.180366
Internal energy at 0 K (Hartree): -424.159549
Internal energy at 298.15 K (Hartree): -424.149932
Enthalpy at 298.15 K (Hartree): -424.148988
Free energy at 298.15 K (Hartree): -424.19381
Heat capacity at 298.15 K (cal/mol K): 36.137
Atomization energy at 0 K (kcal/mol): -1945.0965498991
Atomization energy at 298.15 K (kcal/mol): -1957.725796033
Atomization enthalpy at 298.15 K (kcal/mol): -1969.580696061
Atomization free energy at 298.15 K (kcal/mol): -1803.713752127