Molecule SMILES: N#CC12C3CC1C1C3N21
Rotational constants A, B, C (GHz): 3.45333, 1.67479, 1.46812
Dipole moment mu (Debye): 4.9722
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 896.7058
Zero-point vibrational energy (Hartree): 0.114997
Internal energy at 0 K (Hartree): -379.597448
Internal energy at 298.15 K (Hartree): -379.59124
Enthalpy at 298.15 K (Hartree): -379.590296
Free energy at 298.15 K (Hartree): -379.628008
Heat capacity at 298.15 K (cal/mol K): 25.124
Atomization energy at 0 K (kcal/mol): -1569.201716156
Atomization energy at 298.15 K (kcal/mol): -1578.6388240071
Atomization enthalpy at 298.15 K (kcal/mol): -1586.935748005
Atomization free energy at 298.15 K (kcal/mol): -1465.5052263971