Molecule SMILES: CC#CC1(C)CCCO1
Rotational constants A, B, C (GHz): 2.39071, 1.13323, 0.96595
Dipole moment mu (Debye): 1.5751
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1378.5985
Zero-point vibrational energy (Hartree): 0.181288
Internal energy at 0 K (Hartree): -387.081523
Internal energy at 298.15 K (Hartree): -387.071335
Enthalpy at 298.15 K (Hartree): -387.070391
Free energy at 298.15 K (Hartree): -387.118487
Heat capacity at 298.15 K (cal/mol K): 36.066
Atomization energy at 0 K (kcal/mol): -2032.8103854281
Atomization energy at 298.15 K (kcal/mol): -2045.0819514321
Atomization enthalpy at 298.15 K (kcal/mol): -2056.93685146
Atomization free energy at 298.15 K (kcal/mol): -1893.3797681551