Molecule SMILES: C#Cc1c(oc(n1)O)N
Rotational constants A, B, C (GHz): 3.14046, 1.31189, 0.92664
Dipole moment mu (Debye): 1.8916
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1159.0411
Zero-point vibrational energy (Hartree): 0.08886
Internal energy at 0 K (Hartree): -452.74723
Internal energy at 298.15 K (Hartree): -452.739085
Enthalpy at 298.15 K (Hartree): -452.738141
Free energy at 298.15 K (Hartree): -452.779712
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1390.182183582
Atomization energy at 298.15 K (kcal/mol): -1396.625445994
Atomization enthalpy at 298.15 K (kcal/mol): -1403.736377982
Atomization free energy at 298.15 K (kcal/mol): -1300.550680549