Molecule SMILES: CCC(C)(O)C1CO1
Rotational constants A, B, C (GHz): 3.53545, 1.4314, 1.30467
Dipole moment mu (Debye): 1.5179
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3424
Electronic spatial extent r2 (Bohr^2): 1049.4484
Zero-point vibrational energy (Hartree): 0.174758
Internal energy at 0 K (Hartree): -386.126993
Internal energy at 298.15 K (Hartree): -386.117797
Enthalpy at 298.15 K (Hartree): -386.116853
Free energy at 298.15 K (Hartree): -386.160374
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1828.5154178431
Atomization energy at 298.15 K (kcal/mol): -1840.519665013
Atomization enthalpy at 298.15 K (kcal/mol): -1851.782196545
Atomization free energy at 298.15 K (kcal/mol): -1695.707530556