Molecule SMILES: N#CC1C2C1N1CCC21
Rotational constants A, B, C (GHz): 4.53303, 1.10194, 1.09439
Dipole moment mu (Debye): 4.188
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1138.588
Zero-point vibrational energy (Hartree): 0.137965
Internal energy at 0 K (Hartree): -380.809138
Internal energy at 298.15 K (Hartree): -380.802066
Enthalpy at 298.15 K (Hartree): -380.801122
Free energy at 298.15 K (Hartree): -380.840637
Heat capacity at 298.15 K (cal/mol K): 27.999
Atomization energy at 0 K (kcal/mol): -1701.696476452
Atomization energy at 298.15 K (kcal/mol): -1712.3685220151
Atomization enthalpy at 298.15 K (kcal/mol): -1721.851438023
Atomization free energy at 298.15 K (kcal/mol): -1585.218255872