Molecule SMILES: CCC#CC(C)C1CO1
Rotational constants A, B, C (GHz): 2.88849, 0.73789, 0.6103
Dipole moment mu (Debye): 1.9731
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1870.7543
Zero-point vibrational energy (Hartree): 0.180169
Internal energy at 0 K (Hartree): -387.049676
Internal energy at 298.15 K (Hartree): -387.039069
Enthalpy at 298.15 K (Hartree): -387.038124
Free energy at 298.15 K (Hartree): -387.087254
Heat capacity at 298.15 K (cal/mol K): 37.147
Atomization energy at 0 K (kcal/mol): -2012.826106305
Atomization energy at 298.15 K (kcal/mol): -2024.8347460381
Atomization enthalpy at 298.15 K (kcal/mol): -2036.689018557
Atomization free energy at 298.15 K (kcal/mol): -1873.780779558