Molecule SMILES: CC1OCCCOC1=O
Rotational constants A, B, C (GHz): 2.36398, 1.64143, 1.06722
Dipole moment mu (Debye): 4.4877
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1144.2315
Zero-point vibrational energy (Hartree): 0.159769
Internal energy at 0 K (Hartree): -460.196183
Internal energy at 298.15 K (Hartree): -460.18776
Enthalpy at 298.15 K (Hartree): -460.186816
Free energy at 298.15 K (Hartree): -460.229157
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1831.7514817561
Atomization energy at 298.15 K (kcal/mol): -1843.3522406391
Atomization enthalpy at 298.15 K (kcal/mol): -1854.021148657
Atomization free energy at 298.15 K (kcal/mol): -1702.6760180011