Molecule SMILES: CCC#Cc1cocn1
Rotational constants A, B, C (GHz): 6.70248, 0.66001, 0.60534
Dipole moment mu (Debye): 1.5911
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1797.3003
Zero-point vibrational energy (Hartree): 0.124733
Internal energy at 0 K (Hartree): -400.759608
Internal energy at 298.15 K (Hartree): -400.751081
Enthalpy at 298.15 K (Hartree): -400.750137
Free energy at 298.15 K (Hartree): -400.794622
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1682.8868941771
Atomization energy at 298.15 K (kcal/mol): -1691.7573614011
Atomization enthalpy at 298.15 K (kcal/mol): -1700.647281404
Atomization free energy at 298.15 K (kcal/mol): -1575.3519318651