Molecule SMILES: OC1C2NC2C1N1CC1
Rotational constants A, B, C (GHz): 2.84008, 1.4723, 1.26864
Dipole moment mu (Debye): 3.594
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1061.1686
Zero-point vibrational energy (Hartree): 0.16038
Internal energy at 0 K (Hartree): -419.113651
Internal energy at 298.15 K (Hartree): -419.105666
Enthalpy at 298.15 K (Hartree): -419.104722
Free energy at 298.15 K (Hartree): -419.14645
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -1755.762651892
Atomization energy at 298.15 K (kcal/mol): -1767.638259717
Atomization enthalpy at 298.15 K (kcal/mol): -1778.307167735
Atomization free energy at 298.15 K (kcal/mol): -1626.473207568