Molecule SMILES: CC#CCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.65426, 0.96717, 0.80617
Dipole moment mu (Debye): 1.4973
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1477.2539
Zero-point vibrational energy (Hartree): 0.131796
Internal energy at 0 K (Hartree): -384.605951
Internal energy at 298.15 K (Hartree): -384.595876
Enthalpy at 298.15 K (Hartree): -384.594932
Free energy at 298.15 K (Hartree): -384.642645
Heat capacity at 298.15 K (cal/mol K): 35.131
Atomization energy at 0 K (kcal/mol): -1735.0699151081
Atomization energy at 298.15 K (kcal/mol): -1743.8581786531
Atomization enthalpy at 298.15 K (kcal/mol): -1753.341094661
Atomization free energy at 298.15 K (kcal/mol): -1622.2117939491