Molecule SMILES: C1COCC=C1CCO
Rotational constants A, B, C (GHz): 4.13292, 0.7896, 0.71163
Dipole moment mu (Debye): 1.9681
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1606.784
Zero-point vibrational energy (Hartree): 0.182989
Internal energy at 0 K (Hartree): -424.227005
Internal energy at 298.15 K (Hartree): -424.217693
Enthalpy at 298.15 K (Hartree): -424.216749
Free energy at 298.15 K (Hartree): -424.26182
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1987.4257970031
Atomization energy at 298.15 K (kcal/mol): -2000.2464333821
Atomization enthalpy at 298.15 K (kcal/mol): -2012.10133341
Atomization free energy at 298.15 K (kcal/mol): -1846.390639217