Molecule SMILES: COCC#CC1CO1
Rotational constants A, B, C (GHz): 8.55301, 0.67522, 0.65396
Dipole moment mu (Debye): 1.8244
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1697.1419
Zero-point vibrational energy (Hartree): 0.127981
Internal energy at 0 K (Hartree): -383.664021
Internal energy at 298.15 K (Hartree): -383.655046
Enthalpy at 298.15 K (Hartree): -383.654102
Free energy at 298.15 K (Hartree): -383.699606
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1538.681560923
Atomization energy at 298.15 K (kcal/mol): -1547.270276606
Atomization enthalpy at 298.15 K (kcal/mol): -1556.160824118
Atomization free energy at 298.15 K (kcal/mol): -1433.9986270161