Molecule SMILES: COCC1OC1C#CC
Rotational constants A, B, C (GHz): 2.61326, 0.77935, 0.63308
Dipole moment mu (Debye): 2.9775
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1796.5604
Zero-point vibrational energy (Hartree): 0.155584
Internal energy at 0 K (Hartree): -422.964743
Internal energy at 298.15 K (Hartree): -422.954097
Enthalpy at 298.15 K (Hartree): -422.953152
Free energy at 298.15 K (Hartree): -423.003349
Heat capacity at 298.15 K (cal/mol K): 35.603
Atomization energy at 0 K (kcal/mol): -1823.1966515591
Atomization energy at 298.15 K (kcal/mol): -1833.403085444
Atomization enthalpy at 298.15 K (kcal/mol): -1844.071365953
Atomization free energy at 298.15 K (kcal/mol): -1697.911342164