Molecule SMILES: C#CC12CCC=CC1N2
Rotational constants A, B, C (GHz): 3.41952, 1.32475, 1.12466
Dipole moment mu (Debye): 2.1113
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1115.8399
Zero-point vibrational energy (Hartree): 0.14887
Internal energy at 0 K (Hartree): -364.767383
Internal energy at 298.15 K (Hartree): -364.759538
Enthalpy at 298.15 K (Hartree): -364.758594
Free energy at 298.15 K (Hartree): -364.799352
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1824.0990095011
Atomization energy at 298.15 K (kcal/mol): -1835.1751708601
Atomization enthalpy at 298.15 K (kcal/mol): -1845.251082873
Atomization free energy at 298.15 K (kcal/mol): -1701.5383441841