Molecule SMILES: C#CC12CCC1N2
Rotational constants A, B, C (GHz): 6.14116, 2.11955, 1.84486
Dipole moment mu (Debye): 1.8787
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 705.8501
Zero-point vibrational energy (Hartree): 0.113648
Internal energy at 0 K (Hartree): -287.362939
Internal energy at 298.15 K (Hartree): -287.35666
Enthalpy at 298.15 K (Hartree): -287.355716
Free energy at 298.15 K (Hartree): -287.392753
Heat capacity at 298.15 K (cal/mol K): 24.245
Atomization energy at 0 K (kcal/mol): -1378.345481315
Atomization energy at 298.15 K (kcal/mol): -1386.848855774
Atomization enthalpy at 298.15 K (kcal/mol): -1394.554038785
Atomization free energy at 298.15 K (kcal/mol): -1286.0577326851