Molecule SMILES: N#CC12CC3C1N3CC2
Rotational constants A, B, C (GHz): 3.41886, 1.5106, 1.30833
Dipole moment mu (Debye): 3.2844
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 986.0014
Zero-point vibrational energy (Hartree): 0.138808
Internal energy at 0 K (Hartree): -380.851866
Internal energy at 298.15 K (Hartree): -380.844982
Enthalpy at 298.15 K (Hartree): -380.844038
Free energy at 298.15 K (Hartree): -380.883017
Heat capacity at 298.15 K (cal/mol K): 27.647
Atomization energy at 0 K (kcal/mol): -1728.508681004
Atomization energy at 298.15 K (kcal/mol): -1739.2986982591
Atomization enthalpy at 298.15 K (kcal/mol): -1748.781614267
Atomization free energy at 298.15 K (kcal/mol): -1611.812087292