Molecule SMILES: CCC1OCCOC1=O
Rotational constants A, B, C (GHz): 2.46349, 1.42175, 0.96221
Dipole moment mu (Debye): 3.4747
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1238.8226
Zero-point vibrational energy (Hartree): 0.15934
Internal energy at 0 K (Hartree): -460.199599
Internal energy at 298.15 K (Hartree): -460.190807
Enthalpy at 298.15 K (Hartree): -460.189863
Free energy at 298.15 K (Hartree): -460.233654
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1833.8950525001
Atomization energy at 298.15 K (kcal/mol): -1845.264260562
Atomization enthalpy at 298.15 K (kcal/mol): -1855.93316858
Atomization free energy at 298.15 K (kcal/mol): -1705.4979259741