Molecule SMILES: CC(C1CO1)C1OC1C
Rotational constants A, B, C (GHz): 2.96262, 1.00192, 0.87932
Dipole moment mu (Debye): 2.2732
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 1409.1927
Zero-point vibrational energy (Hartree): 0.180328
Internal energy at 0 K (Hartree): -424.186504
Internal energy at 298.15 K (Hartree): -424.176713
Enthalpy at 298.15 K (Hartree): -424.175769
Free energy at 298.15 K (Hartree): -424.221889
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -1962.0110549941
Atomization energy at 298.15 K (kcal/mol): -1974.531114562
Atomization enthalpy at 298.15 K (kcal/mol): -1986.3860145901
Atomization free energy at 298.15 K (kcal/mol): -1821.333577338