Molecule SMILES: CC#CC1CC(C)(C)O1
Rotational constants A, B, C (GHz): 4.07955, 0.78576, 0.74237
Dipole moment mu (Debye): 1.6344
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1653.6832
Zero-point vibrational energy (Hartree): 0.179235
Internal energy at 0 K (Hartree): -387.063931
Internal energy at 298.15 K (Hartree): -387.053336
Enthalpy at 298.15 K (Hartree): -387.052392
Free energy at 298.15 K (Hartree): -387.101545
Heat capacity at 298.15 K (cal/mol K): 37.644
Atomization energy at 0 K (kcal/mol): -2021.7712471001
Atomization energy at 298.15 K (kcal/mol): -2033.7874169411
Atomization enthalpy at 298.15 K (kcal/mol): -2045.642316969
Atomization free energy at 298.15 K (kcal/mol): -1882.7485106771