Molecule SMILES: C#CC1COC2CC2N1
Rotational constants A, B, C (GHz): 3.72596, 1.20476, 1.01718
Dipole moment mu (Debye): 1.0357
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1174.918
Zero-point vibrational energy (Hartree): 0.148296
Internal energy at 0 K (Hartree): -401.877658
Internal energy at 298.15 K (Hartree): -401.86961
Enthalpy at 298.15 K (Hartree): -401.868666
Free energy at 298.15 K (Hartree): -401.91018
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1756.6217117131
Atomization energy at 298.15 K (kcal/mol): -1767.5698612361
Atomization enthalpy at 298.15 K (kcal/mol): -1777.645773249
Atomization free energy at 298.15 K (kcal/mol): -1634.1520352011