Molecule SMILES: CC#CC12COC1C2O
Rotational constants A, B, C (GHz): 3.71031, 0.89788, 0.81125
Dipole moment mu (Debye): 1.8043
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1452.4237
Zero-point vibrational energy (Hartree): 0.134137
Internal energy at 0 K (Hartree): -421.751192
Internal energy at 298.15 K (Hartree): -421.742103
Enthalpy at 298.15 K (Hartree): -421.741159
Free energy at 298.15 K (Hartree): -421.786775
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1689.5340970141
Atomization energy at 298.15 K (kcal/mol): -1698.940456924
Atomization enthalpy at 298.15 K (kcal/mol): -1708.423372932
Atomization free energy at 298.15 K (kcal/mol): -1575.722789684