Molecule SMILES: CCC1(CO1)C#C
Rotational constants A, B, C (GHz): 3.07515, 2.73684, 1.72062
Dipole moment mu (Debye): 1.6841
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 765.8129
Zero-point vibrational energy (Hartree): 0.122628
Internal energy at 0 K (Hartree): -308.464824
Internal energy at 298.15 K (Hartree): -308.457202
Enthalpy at 298.15 K (Hartree): -308.456258
Free energy at 298.15 K (Hartree): -308.496363
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1454.2075543611
Atomization energy at 298.15 K (kcal/mol): -1462.756736977
Atomization enthalpy at 298.15 K (kcal/mol): -1471.054915993
Atomization free energy at 298.15 K (kcal/mol): -1356.368861117