Molecule SMILES: N=C1OCCCC2NC12
Rotational constants A, B, C (GHz): 2.40626, 1.74343, 1.17092
Dipole moment mu (Debye): 2.9661
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1079.3495
Zero-point vibrational energy (Hartree): 0.162523
Internal energy at 0 K (Hartree): -419.194488
Internal energy at 298.15 K (Hartree): -419.186753
Enthalpy at 298.15 K (Hartree): -419.185809
Free energy at 298.15 K (Hartree): -419.226919
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1806.488596925
Atomization energy at 298.15 K (kcal/mol): -1818.521082
Atomization enthalpy at 298.15 K (kcal/mol): -1829.189990018
Atomization free energy at 298.15 K (kcal/mol): -1676.968229289