Molecule SMILES: CC(=O)C1(C)OC2CC12
Rotational constants A, B, C (GHz): 2.46999, 1.48028, 1.36951
Dipole moment mu (Debye): 1.9027
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1068.3254
Zero-point vibrational energy (Hartree): 0.156064
Internal energy at 0 K (Hartree): -423.005783
Internal energy at 298.15 K (Hartree): -422.996608
Enthalpy at 298.15 K (Hartree): -422.995664
Free energy at 298.15 K (Hartree): -423.04006
Heat capacity at 298.15 K (cal/mol K): 34.142
Atomization energy at 0 K (kcal/mol): -1848.9496209191
Atomization energy at 298.15 K (kcal/mol): -1860.0791205431
Atomization enthalpy at 298.15 K (kcal/mol): -1870.748028561
Atomization free energy at 298.15 K (kcal/mol): -1720.947825063