Molecule SMILES: N#CC12CC1CCN2
Rotational constants A, B, C (GHz): 3.9948, 1.73106, 1.47733
Dipole moment mu (Debye): 5.2403
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 878.028
Zero-point vibrational energy (Hartree): 0.13312
Internal energy at 0 K (Hartree): -342.784442
Internal energy at 298.15 K (Hartree): -342.777526
Enthalpy at 298.15 K (Hartree): -342.776582
Free energy at 298.15 K (Hartree): -342.815517
Heat capacity at 298.15 K (cal/mol K): 26.553
Atomization energy at 0 K (kcal/mol): -1590.047565136
Atomization energy at 298.15 K (kcal/mol): -1599.9283218501
Atomization enthalpy at 298.15 K (kcal/mol): -1608.818869362
Atomization free energy at 298.15 K (kcal/mol): -1482.430399145