Molecule SMILES: CCCOC1COC1=O
Rotational constants A, B, C (GHz): 3.80798, 0.77871, 0.67961
Dipole moment mu (Debye): 3.4117
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1670.1995
Zero-point vibrational energy (Hartree): 0.157758
Internal energy at 0 K (Hartree): -460.177834
Internal energy at 298.15 K (Hartree): -460.168267
Enthalpy at 298.15 K (Hartree): -460.167323
Free energy at 298.15 K (Hartree): -460.213748
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -1820.2373191151
Atomization energy at 298.15 K (kcal/mol): -1831.1202077021
Atomization enthalpy at 298.15 K (kcal/mol): -1841.7891157201
Atomization free energy at 298.15 K (kcal/mol): -1693.0067318201