Molecule SMILES: OC1C2NC2CN2CC12
Rotational constants A, B, C (GHz): 2.74801, 1.82484, 1.4123
Dipole moment mu (Debye): 2.6652
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 960.9642
Zero-point vibrational energy (Hartree): 0.162708
Internal energy at 0 K (Hartree): -419.150016
Internal energy at 298.15 K (Hartree): -419.142987
Enthalpy at 298.15 K (Hartree): -419.142042
Free energy at 298.15 K (Hartree): -419.181048
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1778.582016677
Atomization energy at 298.15 K (kcal/mol): -1791.0575231061
Atomization enthalpy at 298.15 K (kcal/mol): -1801.725803615
Atomization free energy at 298.15 K (kcal/mol): -1648.18376395