Molecule SMILES: CCC1OC1C(C)O
Rotational constants A, B, C (GHz): 3.47856, 1.26635, 1.15215
Dipole moment mu (Debye): 1.791
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1160.3145
Zero-point vibrational energy (Hartree): 0.175343
Internal energy at 0 K (Hartree): -386.127469
Internal energy at 298.15 K (Hartree): -386.118245
Enthalpy at 298.15 K (Hartree): -386.117301
Free energy at 298.15 K (Hartree): -386.161502
Heat capacity at 298.15 K (cal/mol K): 33.802
Atomization energy at 0 K (kcal/mol): -1828.8141121271
Atomization energy at 298.15 K (kcal/mol): -1840.800789045
Atomization enthalpy at 298.15 K (kcal/mol): -1852.063320577
Atomization free energy at 298.15 K (kcal/mol): -1696.415360708