Molecule SMILES: CC1OC2CC2(C)O1
Rotational constants A, B, C (GHz): 3.95338, 1.7845, 1.48665
Dipole moment mu (Debye): 1.074
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 914.2321
Zero-point vibrational energy (Hartree): 0.152628
Internal energy at 0 K (Hartree): -384.9328
Internal energy at 298.15 K (Hartree): -384.92503
Enthalpy at 298.15 K (Hartree): -384.924086
Free energy at 298.15 K (Hartree): -384.964489
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1707.00018252
Atomization energy at 298.15 K (kcal/mol): -1718.122152036
Atomization enthalpy at 298.15 K (kcal/mol): -1728.198691558
Atomization free energy at 298.15 K (kcal/mol): -1586.501511777