Molecule SMILES: CC#CC(C)C1CO1
Rotational constants A, B, C (GHz): 3.79868, 1.05672, 0.86727
Dipole moment mu (Debye): 1.9897
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1344.4278
Zero-point vibrational energy (Hartree): 0.151301
Internal energy at 0 K (Hartree): -347.761913
Internal energy at 298.15 K (Hartree): -347.752427
Enthalpy at 298.15 K (Hartree): -347.751483
Free energy at 298.15 K (Hartree): -347.797995
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1736.4429048
Atomization energy at 298.15 K (kcal/mol): -1746.4886963811
Atomization enthalpy at 298.15 K (kcal/mol): -1756.565235903
Atomization free energy at 298.15 K (kcal/mol): -1618.9569047661