Molecule SMILES: CC1(CO1)C#CC1CO1
Rotational constants A, B, C (GHz): 4.43284, 0.6957, 0.6532
Dipole moment mu (Debye): 1.6505
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1718.4272
Zero-point vibrational energy (Hartree): 0.133192
Internal energy at 0 K (Hartree): -421.747731
Internal energy at 298.15 K (Hartree): -421.738473
Enthalpy at 298.15 K (Hartree): -421.737529
Free energy at 298.15 K (Hartree): -421.783628
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1687.3622883651
Atomization energy at 298.15 K (kcal/mol): -1696.662599254
Atomization enthalpy at 298.15 K (kcal/mol): -1706.145515262
Atomization free energy at 298.15 K (kcal/mol): -1573.7480188611