Molecule SMILES: CCc1c(nno1)C#C
Rotational constants A, B, C (GHz): 2.14004, 1.57193, 0.95533
Dipole moment mu (Debye): 4.021
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1194.5183
Zero-point vibrational energy (Hartree): 0.110691
Internal energy at 0 K (Hartree): -416.765729
Internal energy at 298.15 K (Hartree): -416.757206
Enthalpy at 298.15 K (Hartree): -416.756262
Free energy at 298.15 K (Hartree): -416.799491
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1538.123705422
Atomization energy at 298.15 K (kcal/mol): -1546.107502429
Atomization enthalpy at 298.15 K (kcal/mol): -1554.4044264271
Atomization free energy at 298.15 K (kcal/mol): -1436.180475809