Molecule SMILES: OCC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.38358, 1.86974, 1.3778
Dipole moment mu (Debye): 4.3749
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 882.8979
Zero-point vibrational energy (Hartree): 0.118807
Internal energy at 0 K (Hartree): -399.754974
Internal energy at 298.15 K (Hartree): -399.747641
Enthalpy at 298.15 K (Hartree): -399.746697
Free energy at 298.15 K (Hartree): -399.786815
Heat capacity at 298.15 K (cal/mol K): 27.093
Atomization energy at 0 K (kcal/mol): -1447.151215656
Atomization energy at 298.15 K (kcal/mol): -1455.881120864
Atomization enthalpy at 298.15 K (kcal/mol): -1464.178672371
Atomization free energy at 298.15 K (kcal/mol): -1346.49626202