Molecule SMILES: CCC(CC#C)C(C)O
Rotational constants A, B, C (GHz): 1.83333, 1.1209, 0.83287
Dipole moment mu (Debye): 2.015
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1516.3581
Zero-point vibrational energy (Hartree): 0.202069
Internal energy at 0 K (Hartree): -388.264447
Internal energy at 298.15 K (Hartree): -388.252997
Enthalpy at 298.15 K (Hartree): -388.252052
Free energy at 298.15 K (Hartree): -388.301402
Heat capacity at 298.15 K (cal/mol K): 41.616
Atomization energy at 0 K (kcal/mol): -2147.2542218301
Atomization energy at 298.15 K (kcal/mol): -2160.5109769641
Atomization enthalpy at 298.15 K (kcal/mol): -2173.551241493
Atomization free energy at 298.15 K (kcal/mol): -1994.4469952041