Molecule SMILES: COC1OCCCC=C1
Rotational constants A, B, C (GHz): 3.06362, 1.20333, 0.92166
Dipole moment mu (Debye): 1.8551
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1314.8944
Zero-point vibrational energy (Hartree): 0.182936
Internal energy at 0 K (Hartree): -424.221542
Internal energy at 298.15 K (Hartree): -424.212616
Enthalpy at 298.15 K (Hartree): -424.211672
Free energy at 298.15 K (Hartree): -424.255416
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -1983.9977153361
Atomization energy at 298.15 K (kcal/mol): -1997.0605701891
Atomization enthalpy at 298.15 K (kcal/mol): -2008.9154702171
Atomization free energy at 298.15 K (kcal/mol): -1842.372071581