Molecule SMILES: N#CC1C2CC3CN3C12
Rotational constants A, B, C (GHz): 2.73854, 1.64137, 1.4364
Dipole moment mu (Debye): 3.4314
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 962.5613
Zero-point vibrational energy (Hartree): 0.138575
Internal energy at 0 K (Hartree): -380.840094
Internal energy at 298.15 K (Hartree): -380.833035
Enthalpy at 298.15 K (Hartree): -380.832091
Free energy at 298.15 K (Hartree): -380.871539
Heat capacity at 298.15 K (cal/mol K): 28.057
Atomization energy at 0 K (kcal/mol): -1721.1216450561
Atomization energy at 298.15 K (kcal/mol): -1731.8018482361
Atomization enthalpy at 298.15 K (kcal/mol): -1741.284764244
Atomization free energy at 298.15 K (kcal/mol): -1604.60953899