Molecule SMILES: CCC12CCC1(N2)C#C
Rotational constants A, B, C (GHz): 2.56048, 1.27605, 1.00121
Dipole moment mu (Debye): 1.7252
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1271.6762
Zero-point vibrational energy (Hartree): 0.169698
Internal energy at 0 K (Hartree): -365.949101
Internal energy at 298.15 K (Hartree): -365.939855
Enthalpy at 298.15 K (Hartree): -365.938911
Free energy at 298.15 K (Hartree): -365.983204
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -1937.786070049
Atomization energy at 298.15 K (kcal/mol): -1949.7601967871
Atomization enthalpy at 298.15 K (kcal/mol): -1961.02210081
Atomization free energy at 298.15 K (kcal/mol): -1803.1935471661