Molecule SMILES: N#CCC1CC1N1CC1
Rotational constants A, B, C (GHz): 4.32629, 0.81273, 0.74939
Dipole moment mu (Debye): 5.2632
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1522.6713
Zero-point vibrational energy (Hartree): 0.159232
Internal energy at 0 K (Hartree): -382.038079
Internal energy at 298.15 K (Hartree): -382.029211
Enthalpy at 298.15 K (Hartree): -382.028267
Free energy at 298.15 K (Hartree): -382.072624
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1845.016394507
Atomization energy at 298.15 K (kcal/mol): -1856.338539394
Atomization enthalpy at 298.15 K (kcal/mol): -1867.007447412
Atomization free energy at 298.15 K (kcal/mol): -1717.0786045691