Molecule SMILES: OC1C2NC11COCC21
Rotational constants A, B, C (GHz): 3.02787, 1.52623, 1.4084
Dipole moment mu (Debye): 2.4373
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 982.4561
Zero-point vibrational energy (Hartree): 0.149964
Internal energy at 0 K (Hartree): -438.979557
Internal energy at 298.15 K (Hartree): -438.972498
Enthalpy at 298.15 K (Hartree): -438.971554
Free energy at 298.15 K (Hartree): -439.011037
Heat capacity at 298.15 K (cal/mol K): 28.623
Atomization energy at 0 K (kcal/mol): -1683.888398541
Atomization energy at 298.15 K (kcal/mol): -1695.456526956
Atomization enthalpy at 298.15 K (kcal/mol): -1705.5324389691
Atomization free energy at 298.15 K (kcal/mol): -1560.508833979