Molecule SMILES: C1OC2OC1CCC=C2
Rotational constants A, B, C (GHz): 2.39727, 2.02076, 1.54493
Dipole moment mu (Debye): 1.5786
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 942.5802
Zero-point vibrational energy (Hartree): 0.162483
Internal energy at 0 K (Hartree): -423.034642
Internal energy at 298.15 K (Hartree): -423.027552
Enthalpy at 298.15 K (Hartree): -423.026608
Free energy at 298.15 K (Hartree): -423.06596
Heat capacity at 298.15 K (cal/mol K): 28.671
Atomization energy at 0 K (kcal/mol): -1867.0589031501
Atomization energy at 298.15 K (kcal/mol): -1879.496759039
Atomization enthalpy at 298.15 K (kcal/mol): -1890.165667057
Atomization free energy at 298.15 K (kcal/mol): -1737.200308163