Molecule SMILES: c1conc1CN2CC2
Rotational constants A, B, C (GHz): 4.98645, 0.91757, 0.88156
Dipole moment mu (Debye): 2.0375
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1334.6407
Zero-point vibrational energy (Hartree): 0.137027
Internal energy at 0 K (Hartree): -417.965436
Internal energy at 298.15 K (Hartree): -417.957697
Enthalpy at 298.15 K (Hartree): -417.956753
Free energy at 298.15 K (Hartree): -417.998963
Heat capacity at 298.15 K (cal/mol K): 28.516
Atomization energy at 0 K (kcal/mol): -1663.099025371
Atomization energy at 298.15 K (kcal/mol): -1673.351894922
Atomization enthalpy at 298.15 K (kcal/mol): -1682.83481093
Atomization free energy at 298.15 K (kcal/mol): -1547.637369371