Molecule SMILES: Cc1c(oc(n1)N)C#C
Rotational constants A, B, C (GHz): 2.84186, 1.35511, 0.92347
Dipole moment mu (Debye): 1.6553
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1208.7678
Zero-point vibrational energy (Hartree): 0.111885
Internal energy at 0 K (Hartree): -416.826249
Internal energy at 298.15 K (Hartree): -416.817579
Enthalpy at 298.15 K (Hartree): -416.816635
Free energy at 298.15 K (Hartree): -416.859301
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1576.1005501021
Atomization energy at 298.15 K (kcal/mol): -1583.992103286
Atomization enthalpy at 298.15 K (kcal/mol): -1592.289027284
Atomization free energy at 298.15 K (kcal/mol): -1473.711789099