Molecule SMILES: N#CC12C3CC1CN23
Rotational constants A, B, C (GHz): 4.61654, 1.78432, 1.68428
Dipole moment mu (Debye): 4.7064
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 793.0521
Zero-point vibrational energy (Hartree): 0.109373
Internal energy at 0 K (Hartree): -341.52845
Internal energy at 298.15 K (Hartree): -341.522438
Enthalpy at 298.15 K (Hartree): -341.521494
Free energy at 298.15 K (Hartree): -341.558558
Heat capacity at 298.15 K (cal/mol K): 23.389
Atomization energy at 0 K (kcal/mol): -1429.752901122
Atomization energy at 298.15 K (kcal/mol): -1438.4238204841
Atomization enthalpy at 298.15 K (kcal/mol): -1446.128375986
Atomization free energy at 298.15 K (kcal/mol): -1334.8998957