Molecule SMILES: N#CC12CCC3C1NC23
Rotational constants A, B, C (GHz): 2.99865, 1.73296, 1.2701
Dipole moment mu (Debye): 5.627
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 982.4593
Zero-point vibrational energy (Hartree): 0.139145
Internal energy at 0 K (Hartree): -380.829061
Internal energy at 298.15 K (Hartree): -380.82224
Enthalpy at 298.15 K (Hartree): -380.821296
Free energy at 298.15 K (Hartree): -380.860184
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1714.1983382591
Atomization energy at 298.15 K (kcal/mol): -1725.0278885811
Atomization enthalpy at 298.15 K (kcal/mol): -1734.510804589
Atomization free energy at 298.15 K (kcal/mol): -1597.484174295