Molecule SMILES: C1COCC=CCOC1
Rotational constants A, B, C (GHz): 1.94421, 1.84955, 1.10925
Dipole moment mu (Debye): 1.0444
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1148.4193
Zero-point vibrational energy (Hartree): 0.184502
Internal energy at 0 K (Hartree): -424.20013
Internal energy at 298.15 K (Hartree): -424.191745
Enthalpy at 298.15 K (Hartree): -424.190801
Free energy at 298.15 K (Hartree): -424.23291
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1970.5614926281
Atomization energy at 298.15 K (kcal/mol): -1983.9638298501
Atomization enthalpy at 298.15 K (kcal/mol): -1995.818729878
Atomization free energy at 298.15 K (kcal/mol): -1828.249354027