Molecule SMILES: CCC1(O)CC=CC1O
Rotational constants A, B, C (GHz): 2.39753, 1.38345, 1.15818
Dipole moment mu (Debye): 2.5542
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1182.4209
Zero-point vibrational energy (Hartree): 0.181308
Internal energy at 0 K (Hartree): -424.235453
Internal energy at 298.15 K (Hartree): -424.225878
Enthalpy at 298.15 K (Hartree): -424.224934
Free energy at 298.15 K (Hartree): -424.26949
Heat capacity at 298.15 K (cal/mol K): 36.751
Atomization energy at 0 K (kcal/mol): -1992.7269930351
Atomization energy at 298.15 K (kcal/mol): -2005.3825945471
Atomization enthalpy at 298.15 K (kcal/mol): -2017.237494575
Atomization free energy at 298.15 K (kcal/mol): -1851.203633247