Molecule SMILES: CC#Cc1c(cno1)N
Rotational constants A, B, C (GHz): 3.50316, 0.98969, 0.77617
Dipole moment mu (Debye): 4.3833
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1422.5146
Zero-point vibrational energy (Hartree): 0.112302
Internal energy at 0 K (Hartree): -416.778625
Internal energy at 298.15 K (Hartree): -416.769751
Enthalpy at 298.15 K (Hartree): -416.768807
Free energy at 298.15 K (Hartree): -416.813886
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1546.216061486
Atomization energy at 298.15 K (kcal/mol): -1553.9796028341
Atomization enthalpy at 298.15 K (kcal/mol): -1562.276526832
Atomization free energy at 298.15 K (kcal/mol): -1445.2134678641