Molecule SMILES: CC(CC#C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.84337, 0.93806, 0.8567
Dipole moment mu (Debye): 1.8503
Isotropic polarizability alpha (Bohr^3): 87.69
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1478.6211
Zero-point vibrational energy (Hartree): 0.20108
Internal energy at 0 K (Hartree): -388.266764
Internal energy at 298.15 K (Hartree): -388.255351
Enthalpy at 298.15 K (Hartree): -388.254407
Free energy at 298.15 K (Hartree): -388.303025
Heat capacity at 298.15 K (cal/mol K): 42.747
Atomization energy at 0 K (kcal/mol): -2148.7081601831
Atomization energy at 298.15 K (kcal/mol): -2161.9881331501
Atomization enthalpy at 298.15 K (kcal/mol): -2175.029025188
Atomization free energy at 298.15 K (kcal/mol): -1995.4654423111