Molecule SMILES: CCC1OCC=CCO1
Rotational constants A, B, C (GHz): 2.97016, 1.2267, 0.92689
Dipole moment mu (Debye): 1.857
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1315.5417
Zero-point vibrational energy (Hartree): 0.182479
Internal energy at 0 K (Hartree): -424.228237
Internal energy at 298.15 K (Hartree): -424.21917
Enthalpy at 298.15 K (Hartree): -424.218226
Free energy at 298.15 K (Hartree): -424.262327
Heat capacity at 298.15 K (cal/mol K): 33.873
Atomization energy at 0 K (kcal/mol): -1988.198888091
Atomization energy at 298.15 K (kcal/mol): -2001.1732641751
Atomization enthalpy at 298.15 K (kcal/mol): -2013.028164203
Atomization free energy at 298.15 K (kcal/mol): -1846.7087862801