Molecule SMILES: CC#CC(C)(C)C1CO1
Rotational constants A, B, C (GHz): 1.9872, 1.19896, 0.95281
Dipole moment mu (Debye): 1.7191
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1397.4004
Zero-point vibrational energy (Hartree): 0.17889
Internal energy at 0 K (Hartree): -387.050416
Internal energy at 298.15 K (Hartree): -387.039565
Enthalpy at 298.15 K (Hartree): -387.038621
Free energy at 298.15 K (Hartree): -387.087353
Heat capacity at 298.15 K (cal/mol K): 38.425
Atomization energy at 0 K (kcal/mol): -2013.290462965
Atomization energy at 298.15 K (kcal/mol): -2025.1459905021
Atomization enthalpy at 298.15 K (kcal/mol): -2037.00089053
Atomization free energy at 298.15 K (kcal/mol): -1873.8429029491