Molecule SMILES: C#CC1(CO1)C1CCC1
Rotational constants A, B, C (GHz): 2.77992, 1.29739, 1.0048
Dipole moment mu (Debye): 1.6244
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1222.3626
Zero-point vibrational energy (Hartree): 0.157907
Internal energy at 0 K (Hartree): -385.821219
Internal energy at 298.15 K (Hartree): -385.812482
Enthalpy at 298.15 K (Hartree): -385.811537
Free energy at 298.15 K (Hartree): -385.854805
Heat capacity at 298.15 K (cal/mol K): 33.276
Atomization energy at 0 K (kcal/mol): -1869.809902606
Atomization energy at 298.15 K (kcal/mol): -1881.214878681
Atomization enthalpy at 298.15 K (kcal/mol): -1891.88315919
Atomization free energy at 298.15 K (kcal/mol): -1741.630521703