Molecule SMILES: CC#CC1(C)COC1=O
Rotational constants A, B, C (GHz): 2.66453, 0.99852, 0.94974
Dipole moment mu (Debye): 4.0686
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1363.6205
Zero-point vibrational energy (Hartree): 0.133696
Internal energy at 0 K (Hartree): -421.831457
Internal energy at 298.15 K (Hartree): -421.821736
Enthalpy at 298.15 K (Hartree): -421.820792
Free energy at 298.15 K (Hartree): -421.867952
Heat capacity at 298.15 K (cal/mol K): 33.383
Atomization energy at 0 K (kcal/mol): -1739.9011068991
Atomization energy at 298.15 K (kcal/mol): -1748.9108811211
Atomization enthalpy at 298.15 K (kcal/mol): -1758.393797129
Atomization free energy at 298.15 K (kcal/mol): -1626.6620877771