Molecule SMILES: CCCC1(CC#C)CO1
Rotational constants A, B, C (GHz): 1.83099, 1.20348, 0.83077
Dipole moment mu (Debye): 1.2272
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1472.4122
Zero-point vibrational energy (Hartree): 0.179563
Internal energy at 0 K (Hartree): -387.044115
Internal energy at 298.15 K (Hartree): -387.033855
Enthalpy at 298.15 K (Hartree): -387.032911
Free energy at 298.15 K (Hartree): -387.080258
Heat capacity at 298.15 K (cal/mol K): 37.46
Atomization energy at 0 K (kcal/mol): -2009.336528756
Atomization energy at 298.15 K (kcal/mol): -2021.5629141121
Atomization enthalpy at 298.15 K (kcal/mol): -2033.41781414
Atomization free energy at 298.15 K (kcal/mol): -1869.3907265941