Molecule SMILES: C#CC12OC1CC2C#N
Rotational constants A, B, C (GHz): 2.45099, 1.48566, 1.10928
Dipole moment mu (Debye): 5.0714
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1082.5091
Zero-point vibrational energy (Hartree): 0.099426
Internal energy at 0 K (Hartree): -399.484386
Internal energy at 298.15 K (Hartree): -399.476493
Enthalpy at 298.15 K (Hartree): -399.475548
Free energy at 298.15 K (Hartree): -399.517039
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1510.525232093
Atomization energy at 298.15 K (kcal/mol): -1518.016434535
Atomization enthalpy at 298.15 K (kcal/mol): -1525.719735019
Atomization free energy at 298.15 K (kcal/mol): -1414.879682804