Molecule SMILES: CC(O)C1(C)OC2CC12
Rotational constants A, B, C (GHz): 2.61989, 1.31346, 1.26806
Dipole moment mu (Debye): 1.0784
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1147.4136
Zero-point vibrational energy (Hartree): 0.18031
Internal energy at 0 K (Hartree): -424.18561
Internal energy at 298.15 K (Hartree): -424.176234
Enthalpy at 298.15 K (Hartree): -424.17529
Free energy at 298.15 K (Hartree): -424.219177
Heat capacity at 298.15 K (cal/mol K): 36.419
Atomization energy at 0 K (kcal/mol): -1961.4500619481
Atomization energy at 298.15 K (kcal/mol): -1974.230537751
Atomization enthalpy at 298.15 K (kcal/mol): -1986.085437779
Atomization free energy at 298.15 K (kcal/mol): -1819.63177293