Molecule SMILES: CC#CC1C2C3CC3N12
Rotational constants A, B, C (GHz): 3.70635, 1.05867, 0.9324
Dipole moment mu (Debye): 1.781
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1311.6582
Zero-point vibrational energy (Hartree): 0.146589
Internal energy at 0 K (Hartree): -364.688464
Internal energy at 298.15 K (Hartree): -364.679926
Enthalpy at 298.15 K (Hartree): -364.678981
Free energy at 298.15 K (Hartree): -364.723328
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1774.5766267301
Atomization energy at 298.15 K (kcal/mol): -1785.2179243521
Atomization enthalpy at 298.15 K (kcal/mol): -1795.293208856
Atomization free energy at 298.15 K (kcal/mol): -1653.8325999681