Molecule SMILES: CC1OCC=CCC1O
Rotational constants A, B, C (GHz): 2.28058, 1.59839, 1.15389
Dipole moment mu (Debye): 2.1712
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1150.8339
Zero-point vibrational energy (Hartree): 0.183089
Internal energy at 0 K (Hartree): -424.230087
Internal energy at 298.15 K (Hartree): -424.221195
Enthalpy at 298.15 K (Hartree): -424.220251
Free energy at 298.15 K (Hartree): -424.263563
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -1989.3597797411
Atomization energy at 298.15 K (kcal/mol): -2002.4439699001
Atomization enthalpy at 298.15 K (kcal/mol): -2014.298869928
Atomization free energy at 298.15 K (kcal/mol): -1847.4843874041