Molecule SMILES: C#CC1C2OC2C11CN1
Rotational constants A, B, C (GHz): 2.28928, 1.75618, 1.20986
Dipole moment mu (Debye): 1.6094
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1035.3808
Zero-point vibrational energy (Hartree): 0.123042
Internal energy at 0 K (Hartree): -400.633612
Internal energy at 298.15 K (Hartree): -400.625795
Enthalpy at 298.15 K (Hartree): -400.62485
Free energy at 298.15 K (Hartree): -400.665956
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1603.8232702131
Atomization energy at 298.15 K (kcal/mol): -1613.139268827
Atomization enthalpy at 298.15 K (kcal/mol): -1622.028561321
Atomization free energy at 298.15 K (kcal/mol): -1494.612858871