Molecule SMILES: CC1=CCCOCOC1
Rotational constants A, B, C (GHz): 2.30709, 1.57244, 1.08943
Dipole moment mu (Debye): 2.0154
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1176.9626
Zero-point vibrational energy (Hartree): 0.183883
Internal energy at 0 K (Hartree): -424.223028
Internal energy at 298.15 K (Hartree): -424.21439
Enthalpy at 298.15 K (Hartree): -424.213446
Free energy at 298.15 K (Hartree): -424.255946
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -1984.9301937101
Atomization energy at 298.15 K (kcal/mol): -1998.173771155
Atomization enthalpy at 298.15 K (kcal/mol): -2010.028671183
Atomization free energy at 298.15 K (kcal/mol): -1842.7046513511