Molecule SMILES: C1COCOCCC=C1
Rotational constants A, B, C (GHz): 2.03814, 1.83367, 1.13105
Dipole moment mu (Debye): 0.125
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1139.0579
Zero-point vibrational energy (Hartree): 0.184798
Internal energy at 0 K (Hartree): -424.22109
Internal energy at 298.15 K (Hartree): -424.212801
Enthalpy at 298.15 K (Hartree): -424.211857
Free energy at 298.15 K (Hartree): -424.253826
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1983.7140812681
Atomization energy at 298.15 K (kcal/mol): -1997.1766593541
Atomization enthalpy at 298.15 K (kcal/mol): -2009.0315593821
Atomization free energy at 298.15 K (kcal/mol): -1841.3743322711