Molecule SMILES: CC1OC(C#C)C11CN1
Rotational constants A, B, C (GHz): 2.18252, 1.51085, 1.14563
Dipole moment mu (Debye): 2.2084
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1143.9063
Zero-point vibrational energy (Hartree): 0.145639
Internal energy at 0 K (Hartree): -401.864851
Internal energy at 298.15 K (Hartree): -401.855929
Enthalpy at 298.15 K (Hartree): -401.854985
Free energy at 298.15 K (Hartree): -401.898682
Heat capacity at 298.15 K (cal/mol K): 33.455
Atomization energy at 0 K (kcal/mol): -1748.5852039501
Atomization energy at 298.15 K (kcal/mol): -1758.984910607
Atomization enthalpy at 298.15 K (kcal/mol): -1769.06082262
Atomization free energy at 298.15 K (kcal/mol): -1626.936936719