Molecule SMILES: CC12OC1CC2(C)O
Rotational constants A, B, C (GHz): 2.74151, 2.12972, 1.7971
Dipole moment mu (Debye): 1.6744
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 851.8638
Zero-point vibrational energy (Hartree): 0.151133
Internal energy at 0 K (Hartree): -384.912235
Internal energy at 298.15 K (Hartree): -384.903873
Enthalpy at 298.15 K (Hartree): -384.902929
Free energy at 298.15 K (Hartree): -384.944162
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1694.0954599351
Atomization energy at 298.15 K (kcal/mol): -1704.845944123
Atomization enthalpy at 298.15 K (kcal/mol): -1714.922483645
Atomization free energy at 298.15 K (kcal/mol): -1573.746136334