Molecule SMILES: CC1COCCOC1=O
Rotational constants A, B, C (GHz): 2.26949, 1.65872, 1.2074
Dipole moment mu (Debye): 2.7632
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1095.3802
Zero-point vibrational energy (Hartree): 0.159646
Internal energy at 0 K (Hartree): -460.185635
Internal energy at 298.15 K (Hartree): -460.177039
Enthalpy at 298.15 K (Hartree): -460.176095
Free energy at 298.15 K (Hartree): -460.219287
Heat capacity at 298.15 K (cal/mol K): 32.001
Atomization energy at 0 K (kcal/mol): -1825.1325168241
Atomization energy at 298.15 K (kcal/mol): -1836.62471665
Atomization enthalpy at 298.15 K (kcal/mol): -1847.293624668
Atomization free energy at 298.15 K (kcal/mol): -1696.4825041711