Molecule SMILES: CCC(C#CC)C1CO1
Rotational constants A, B, C (GHz): 2.02235, 1.08169, 0.77032
Dipole moment mu (Debye): 1.6063
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1569.7181
Zero-point vibrational energy (Hartree): 0.179846
Internal energy at 0 K (Hartree): -387.047517
Internal energy at 298.15 K (Hartree): -387.036736
Enthalpy at 298.15 K (Hartree): -387.035792
Free energy at 298.15 K (Hartree): -387.085159
Heat capacity at 298.15 K (cal/mol K): 37.247
Atomization energy at 0 K (kcal/mol): -2011.4713143741
Atomization energy at 298.15 K (kcal/mol): -2023.3707675411
Atomization enthalpy at 298.15 K (kcal/mol): -2035.225667569
Atomization free energy at 298.15 K (kcal/mol): -1872.466148203