Molecule SMILES: CCC1OCC=CC1O
Rotational constants A, B, C (GHz): 2.50603, 1.37188, 1.0071
Dipole moment mu (Debye): 1.7841
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1250.1523
Zero-point vibrational energy (Hartree): 0.182694
Internal energy at 0 K (Hartree): -424.234618
Internal energy at 298.15 K (Hartree): -424.225493
Enthalpy at 298.15 K (Hartree): -424.224549
Free energy at 298.15 K (Hartree): -424.26839
Heat capacity at 298.15 K (cal/mol K): 34.723
Atomization energy at 0 K (kcal/mol): -1992.2030230201
Atomization energy at 298.15 K (kcal/mol): -2005.141003582
Atomization enthalpy at 298.15 K (kcal/mol): -2016.99590361
Atomization free energy at 298.15 K (kcal/mol): -1850.513373347