Molecule SMILES: CCC1OC(C)C1O
Rotational constants A, B, C (GHz): 3.13149, 1.489, 1.23166
Dipole moment mu (Debye): 0.3701
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1085.1036
Zero-point vibrational energy (Hartree): 0.175441
Internal energy at 0 K (Hartree): -386.130579
Internal energy at 298.15 K (Hartree): -386.121323
Enthalpy at 298.15 K (Hartree): -386.120378
Free energy at 298.15 K (Hartree): -386.164978
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1830.7656651171
Atomization energy at 298.15 K (kcal/mol): -1842.732261747
Atomization enthalpy at 298.15 K (kcal/mol): -1853.99416577
Atomization free energy at 298.15 K (kcal/mol): -1698.596581992