Molecule SMILES: N#CCC1CN1C1CC1
Rotational constants A, B, C (GHz): 2.31091, 1.30408, 0.907
Dipole moment mu (Debye): 3.9677
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1293.3417
Zero-point vibrational energy (Hartree): 0.159018
Internal energy at 0 K (Hartree): -382.035066
Internal energy at 298.15 K (Hartree): -382.0262
Enthalpy at 298.15 K (Hartree): -382.025255
Free energy at 298.15 K (Hartree): -382.069646
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1843.12570989
Atomization energy at 298.15 K (kcal/mol): -1854.4491097951
Atomization enthalpy at 298.15 K (kcal/mol): -1865.117390304
Atomization free energy at 298.15 K (kcal/mol): -1715.209882767