Molecule SMILES: CC1(O)CC1(C)CC#C
Rotational constants A, B, C (GHz): 3.10039, 1.05182, 0.92126
Dipole moment mu (Debye): 1.785
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1353.706
Zero-point vibrational energy (Hartree): 0.178296
Internal energy at 0 K (Hartree): -387.048658
Internal energy at 298.15 K (Hartree): -387.038099
Enthalpy at 298.15 K (Hartree): -387.037155
Free energy at 298.15 K (Hartree): -387.083611
Heat capacity at 298.15 K (cal/mol K): 39.88
Atomization energy at 0 K (kcal/mol): -2012.187302143
Atomization energy at 298.15 K (kcal/mol): -2024.226062308
Atomization enthalpy at 298.15 K (kcal/mol): -2036.080962336
Atomization free energy at 298.15 K (kcal/mol): -1871.494764271