Molecule SMILES: C#CCOc1[nH]ccn1
Rotational constants A, B, C (GHz): 7.42482, 0.80995, 0.7336
Dipole moment mu (Debye): 2.1249
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1459.888
Zero-point vibrational energy (Hartree): 0.112684
Internal energy at 0 K (Hartree): -416.798943
Internal energy at 298.15 K (Hartree): -416.790665
Enthalpy at 298.15 K (Hartree): -416.789721
Free energy at 298.15 K (Hartree): -416.832757
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1558.965789348
Atomization energy at 298.15 K (kcal/mol): -1567.10332606
Atomization enthalpy at 298.15 K (kcal/mol): -1575.400250058
Atomization free energy at 298.15 K (kcal/mol): -1457.055190203