Molecule SMILES: O=C1CNC2CC2NC1
Rotational constants A, B, C (GHz): 3.18687, 1.38287, 1.04543
Dipole moment mu (Debye): 3.1395
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1141.6673
Zero-point vibrational energy (Hartree): 0.161381
Internal energy at 0 K (Hartree): -419.187003
Internal energy at 298.15 K (Hartree): -419.179076
Enthalpy at 298.15 K (Hartree): -419.178131
Free energy at 298.15 K (Hartree): -419.2196
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1801.79169206
Atomization energy at 298.15 K (kcal/mol): -1813.703695407
Atomization enthalpy at 298.15 K (kcal/mol): -1824.371975916
Atomization free energy at 298.15 K (kcal/mol): -1672.3754909181