Molecule SMILES: CCC(CC#C)C1CO1
Rotational constants A, B, C (GHz): 2.17211, 1.08871, 0.78366
Dipole moment mu (Debye): 1.8368
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1490.1457
Zero-point vibrational energy (Hartree): 0.179758
Internal energy at 0 K (Hartree): -387.039051
Internal energy at 298.15 K (Hartree): -387.028813
Enthalpy at 298.15 K (Hartree): -387.027868
Free energy at 298.15 K (Hartree): -387.074765
Heat capacity at 298.15 K (cal/mol K): 37.216
Atomization energy at 0 K (kcal/mol): -2006.15882318
Atomization energy at 298.15 K (kcal/mol): -2018.3990137341
Atomization enthalpy at 298.15 K (kcal/mol): -2030.253286253
Atomization free energy at 298.15 K (kcal/mol): -1865.9438196571