Molecule SMILES: N#CC1CC2CN3C2C13
Rotational constants A, B, C (GHz): 3.19984, 1.53043, 1.4443
Dipole moment mu (Debye): 4.7087
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 955.307
Zero-point vibrational energy (Hartree): 0.139282
Internal energy at 0 K (Hartree): -380.844943
Internal energy at 298.15 K (Hartree): -380.838163
Enthalpy at 298.15 K (Hartree): -380.837218
Free energy at 298.15 K (Hartree): -380.876159
Heat capacity at 298.15 K (cal/mol K): 27.084
Atomization energy at 0 K (kcal/mol): -1724.164436197
Atomization energy at 298.15 K (kcal/mol): -1735.0197143881
Atomization enthalpy at 298.15 K (kcal/mol): -1744.502002887
Atomization free energy at 298.15 K (kcal/mol): -1607.50863057