Molecule SMILES: CC(O)C1(C)CC2OC12
Rotational constants A, B, C (GHz): 2.57521, 1.33162, 1.24499
Dipole moment mu (Debye): 1.4923
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1147.6392
Zero-point vibrational energy (Hartree): 0.180336
Internal energy at 0 K (Hartree): -424.188209
Internal energy at 298.15 K (Hartree): -424.178798
Enthalpy at 298.15 K (Hartree): -424.177854
Free energy at 298.15 K (Hartree): -424.221775
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -1963.080957839
Atomization energy at 298.15 K (kcal/mol): -1975.8394708271
Atomization enthalpy at 298.15 K (kcal/mol): -1987.694370855
Atomization free energy at 298.15 K (kcal/mol): -1821.2620413121