Molecule SMILES: CC#CC1CO1
Rotational constants A, B, C (GHz): 15.66421, 1.58647, 1.56432
Dipole moment mu (Debye): 2.024
Isotropic polarizability alpha (Bohr^3): 55.68
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 776.9091
Zero-point vibrational energy (Hartree): 0.094802
Internal energy at 0 K (Hartree): -269.180682
Internal energy at 298.15 K (Hartree): -269.17392
Enthalpy at 298.15 K (Hartree): -269.172976
Free energy at 298.15 K (Hartree): -269.212626
Heat capacity at 298.15 K (cal/mol K): 22.011
Atomization energy at 0 K (kcal/mol): -1180.096562945
Atomization energy at 298.15 K (kcal/mol): -1186.51911756
Atomization enthalpy at 298.15 K (kcal/mol): -1193.03893607
Atomization free energy at 298.15 K (kcal/mol): -1105.010091023