Molecule SMILES: COCC1=CCC(O)C1
Rotational constants A, B, C (GHz): 4.18883, 0.78487, 0.73638
Dipole moment mu (Debye): 2.0606
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1620.4138
Zero-point vibrational energy (Hartree): 0.181691
Internal energy at 0 K (Hartree): -424.22567
Internal energy at 298.15 K (Hartree): -424.216077
Enthalpy at 298.15 K (Hartree): -424.215133
Free energy at 298.15 K (Hartree): -424.260739
Heat capacity at 298.15 K (cal/mol K): 35.058
Atomization energy at 0 K (kcal/mol): -1986.5880724881
Atomization energy at 298.15 K (kcal/mol): -1999.232378838
Atomization enthalpy at 298.15 K (kcal/mol): -2011.087278866
Atomization free energy at 298.15 K (kcal/mol): -1845.712301988