Molecule SMILES: c1cn[nH]c1C2CCC2
Rotational constants A, B, C (GHz): 4.82213, 0.9756, 0.93101
Dipole moment mu (Debye): 2.7719
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1312.6603
Zero-point vibrational energy (Hartree): 0.162768
Internal energy at 0 K (Hartree): -382.084322
Internal energy at 298.15 K (Hartree): -382.076551
Enthalpy at 298.15 K (Hartree): -382.075607
Free energy at 298.15 K (Hartree): -382.117635
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1874.034293194
Atomization energy at 298.15 K (kcal/mol): -1886.0448154541
Atomization enthalpy at 298.15 K (kcal/mol): -1896.713723472
Atomization free energy at 298.15 K (kcal/mol): -1745.3234121681