Molecule SMILES: C1NC1C1OCC2NC12
Rotational constants A, B, C (GHz): 3.78175, 1.19155, 1.00982
Dipole moment mu (Debye): 1.8183
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1202.4362
Zero-point vibrational energy (Hartree): 0.16171
Internal energy at 0 K (Hartree): -419.149604
Internal energy at 298.15 K (Hartree): -419.141865
Enthalpy at 298.15 K (Hartree): -419.140921
Free energy at 298.15 K (Hartree): -419.1824
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1778.3234829691
Atomization energy at 298.15 K (kcal/mol): -1790.353458008
Atomization enthalpy at 298.15 K (kcal/mol): -1801.022366026
Atomization free energy at 298.15 K (kcal/mol): -1649.032156118