Molecule SMILES: CC12OCC1(O)C1NC21
Rotational constants A, B, C (GHz): 2.17974, 1.94141, 1.61935
Dipole moment mu (Debye): 2.3903
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 943.3163
Zero-point vibrational energy (Hartree): 0.1473
Internal energy at 0 K (Hartree): -439.022624
Internal energy at 298.15 K (Hartree): -439.014677
Enthalpy at 298.15 K (Hartree): -439.013733
Free energy at 298.15 K (Hartree): -439.054546
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1710.9133286441
Atomization energy at 298.15 K (kcal/mol): -1721.924229067
Atomization enthalpy at 298.15 K (kcal/mol): -1732.00014108
Atomization free energy at 298.15 K (kcal/mol): -1587.81112306