Molecule SMILES: CCC1OCCCC=C1
Rotational constants A, B, C (GHz): 3.02009, 1.13242, 0.8737
Dipole moment mu (Debye): 1.1543
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1409.5729
Zero-point vibrational energy (Hartree): 0.206526
Internal energy at 0 K (Hartree): -388.30075
Internal energy at 298.15 K (Hartree): -388.29143
Enthalpy at 298.15 K (Hartree): -388.290486
Free energy at 298.15 K (Hartree): -388.335841
Heat capacity at 298.15 K (cal/mol K): 35.456
Atomization energy at 0 K (kcal/mol): -2170.034681057
Atomization energy at 298.15 K (kcal/mol): -2184.628030361
Atomization enthalpy at 298.15 K (kcal/mol): -2197.668922399
Atomization free energy at 298.15 K (kcal/mol): -2016.057777655