Molecule SMILES: OC(CC#C)C1CO1
Rotational constants A, B, C (GHz): 4.64137, 1.19301, 1.04398
Dipole moment mu (Debye): 1.9328
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1111.4154
Zero-point vibrational energy (Hartree): 0.127964
Internal energy at 0 K (Hartree): -383.67296
Internal energy at 298.15 K (Hartree): -383.664358
Enthalpy at 298.15 K (Hartree): -383.663414
Free energy at 298.15 K (Hartree): -383.706708
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1544.290863874
Atomization energy at 298.15 K (kcal/mol): -1553.113640414
Atomization enthalpy at 298.15 K (kcal/mol): -1562.004187926
Atomization free energy at 298.15 K (kcal/mol): -1438.455195934