Molecule SMILES: CC#CC1NC1C#CC
Rotational constants A, B, C (GHz): 1.8021, 1.03608, 0.69208
Dipole moment mu (Debye): 1.1838
Isotropic polarizability alpha (Bohr^3): 91.22
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1660.8229
Zero-point vibrational energy (Hartree): 0.144855
Internal energy at 0 K (Hartree): -364.735398
Internal energy at 298.15 K (Hartree): -364.724701
Enthalpy at 298.15 K (Hartree): -364.723757
Free energy at 298.15 K (Hartree): -364.775469
Heat capacity at 298.15 K (cal/mol K): 35.625
Atomization energy at 0 K (kcal/mol): -1804.028134136
Atomization energy at 298.15 K (kcal/mol): -1813.314639827
Atomization enthalpy at 298.15 K (kcal/mol): -1823.39055184
Atomization free energy at 298.15 K (kcal/mol): -1686.551546737