Molecule SMILES: CC(C)C1OC1C1CO1
Rotational constants A, B, C (GHz): 3.10253, 0.93918, 0.80082
Dipole moment mu (Debye): 3.2008
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1497.2102
Zero-point vibrational energy (Hartree): 0.180029
Internal energy at 0 K (Hartree): -424.186452
Internal energy at 298.15 K (Hartree): -424.176634
Enthalpy at 298.15 K (Hartree): -424.175689
Free energy at 298.15 K (Hartree): -424.22198
Heat capacity at 298.15 K (cal/mol K): 35.685
Atomization energy at 0 K (kcal/mol): -1961.978424526
Atomization energy at 298.15 K (kcal/mol): -1974.481541351
Atomization enthalpy at 298.15 K (kcal/mol): -1986.33581387
Atomization free energy at 298.15 K (kcal/mol): -1821.390680657