Molecule SMILES: COCC(C#C)C1CO1
Rotational constants A, B, C (GHz): 1.96067, 1.18426, 0.81094
Dipole moment mu (Debye): 1.5891
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1443.1398
Zero-point vibrational energy (Hartree): 0.156107
Internal energy at 0 K (Hartree): -422.948032
Internal energy at 298.15 K (Hartree): -422.937985
Enthalpy at 298.15 K (Hartree): -422.93704
Free energy at 298.15 K (Hartree): -422.983899
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -1812.7103486601
Atomization energy at 298.15 K (kcal/mol): -1823.2926604361
Atomization enthalpy at 298.15 K (kcal/mol): -1833.960940945
Atomization free energy at 298.15 K (kcal/mol): -1685.706292114