Molecule SMILES: C#Cc1cocn1
Rotational constants A, B, C (GHz): 9.771, 1.98032, 1.6466
Dipole moment mu (Debye): 1.6111
Isotropic polarizability alpha (Bohr^3): 56.32
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 680.202
Zero-point vibrational energy (Hartree): 0.067486
Internal energy at 0 K (Hartree): -322.17057
Internal energy at 298.15 K (Hartree): -322.165034
Enthalpy at 298.15 K (Hartree): -322.16409
Free energy at 298.15 K (Hartree): -322.199819
Heat capacity at 298.15 K (cal/mol K): 20.24
Atomization energy at 0 K (kcal/mol): -1121.641589559
Atomization energy at 298.15 K (kcal/mol): -1127.05636472
Atomization enthalpy at 298.15 K (kcal/mol): -1132.389563711
Atomization free energy at 298.15 K (kcal/mol): -1055.485198216