Molecule SMILES: N#CC12C3CC1=CCN23
Rotational constants A, B, C (GHz): 3.14759, 1.59489, 1.40681
Dipole moment mu (Debye): 5.0537
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 943.0195
Zero-point vibrational energy (Hartree): 0.113396
Internal energy at 0 K (Hartree): -379.554447
Internal energy at 298.15 K (Hartree): -379.547656
Enthalpy at 298.15 K (Hartree): -379.546712
Free energy at 298.15 K (Hartree): -379.58553
Heat capacity at 298.15 K (cal/mol K): 26.893
Atomization energy at 0 K (kcal/mol): -1542.218201647
Atomization energy at 298.15 K (kcal/mol): -1551.2894717511
Atomization enthalpy at 298.15 K (kcal/mol): -1559.586395749
Atomization free energy at 298.15 K (kcal/mol): -1438.849899095