Molecule SMILES: CN1C2C3CCC1C23C
Rotational constants A, B, C (GHz): 2.53284, 1.68014, 1.43081
Dipole moment mu (Debye): 0.8224
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1061.3332
Zero-point vibrational energy (Hartree): 0.195639
Internal energy at 0 K (Hartree): -367.182748
Internal energy at 298.15 K (Hartree): -367.174444
Enthalpy at 298.15 K (Hartree): -367.1735
Free energy at 298.15 K (Hartree): -367.21495
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -2084.059045458
Atomization energy at 298.15 K (kcal/mol): -2098.401391162
Atomization enthalpy at 298.15 K (kcal/mol): -2110.849287195
Atomization free energy at 298.15 K (kcal/mol): -1934.902666194