Molecule SMILES: CC1(CC#C)CCC1O
Rotational constants A, B, C (GHz): 3.09856, 1.04375, 0.96001
Dipole moment mu (Debye): 1.7207
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1321.9133
Zero-point vibrational energy (Hartree): 0.179822
Internal energy at 0 K (Hartree): -387.048883
Internal energy at 298.15 K (Hartree): -387.038848
Enthalpy at 298.15 K (Hartree): -387.037904
Free energy at 298.15 K (Hartree): -387.08351
Heat capacity at 298.15 K (cal/mol K): 37.956
Atomization energy at 0 K (kcal/mol): -2012.3284916681
Atomization energy at 298.15 K (kcal/mol): -2024.6960665491
Atomization enthalpy at 298.15 K (kcal/mol): -2036.550966577
Atomization free energy at 298.15 K (kcal/mol): -1871.4313858621