Molecule SMILES: CC(C)(CC#C)O
Rotational constants A, B, C (GHz): 4.55848, 1.70964, 1.67157
Dipole moment mu (Debye): 1.8257
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 842.7392
Zero-point vibrational energy (Hartree): 0.144458
Internal energy at 0 K (Hartree): -309.692626
Internal energy at 298.15 K (Hartree): -309.683893
Enthalpy at 298.15 K (Hartree): -309.682949
Free energy at 298.15 K (Hartree): -309.724866
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1596.812739665
Atomization energy at 298.15 K (kcal/mol): -1606.44186527
Atomization enthalpy at 298.15 K (kcal/mol): -1615.926036296
Atomization free energy at 298.15 K (kcal/mol): -1486.0429684581