Molecule SMILES: C#Cc1c(c(no1)O)N
Rotational constants A, B, C (GHz): 3.46994, 1.30279, 0.94812
Dipole moment mu (Debye): 3.0276
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1133.3319
Zero-point vibrational energy (Hartree): 0.08844
Internal energy at 0 K (Hartree): -452.70283
Internal energy at 298.15 K (Hartree): -452.694645
Enthalpy at 298.15 K (Hartree): -452.6937
Free energy at 298.15 K (Hartree): -452.735345
Heat capacity at 298.15 K (cal/mol K): 30.704
Atomization energy at 0 K (kcal/mol): -1362.320783982
Atomization energy at 298.15 K (kcal/mol): -1368.738946034
Atomization enthalpy at 298.15 K (kcal/mol): -1375.849250513
Atomization free energy at 298.15 K (kcal/mol): -1272.709988746