Molecule SMILES: OCC1C2NC2C1C=O
Rotational constants A, B, C (GHz): 2.05632, 1.60603, 1.06149
Dipole moment mu (Debye): 4.7309
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1145.6383
Zero-point vibrational energy (Hartree): 0.146482
Internal energy at 0 K (Hartree): -439.032248
Internal energy at 298.15 K (Hartree): -439.023289
Enthalpy at 298.15 K (Hartree): -439.022345
Free energy at 298.15 K (Hartree): -439.067019
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1716.95247526
Atomization energy at 298.15 K (kcal/mol): -1727.328336575
Atomization enthalpy at 298.15 K (kcal/mol): -1737.404248588
Atomization free energy at 298.15 K (kcal/mol): -1595.638042817