Molecule SMILES: CCC1=CCOC1OC
Rotational constants A, B, C (GHz): 2.00679, 1.43333, 0.95284
Dipole moment mu (Debye): 0.933
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1327.9942
Zero-point vibrational energy (Hartree): 0.181485
Internal energy at 0 K (Hartree): -424.233108
Internal energy at 298.15 K (Hartree): -424.223317
Enthalpy at 298.15 K (Hartree): -424.222373
Free energy at 298.15 K (Hartree): -424.268568
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1991.2554844301
Atomization energy at 298.15 K (kcal/mol): -2003.7755439981
Atomization enthalpy at 298.15 K (kcal/mol): -2015.6304440261
Atomization free energy at 298.15 K (kcal/mol): -1850.6250699491