Molecule SMILES: OCC1C2NC2C1O
Rotational constants A, B, C (GHz): 3.51492, 1.82966, 1.48018
Dipole moment mu (Debye): 3.932
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 875.9994
Zero-point vibrational energy (Hartree): 0.143738
Internal energy at 0 K (Hartree): -400.942461
Internal energy at 298.15 K (Hartree): -400.935206
Enthalpy at 298.15 K (Hartree): -400.934262
Free energy at 298.15 K (Hartree): -400.973835
Heat capacity at 298.15 K (cal/mol K): 28.295
Atomization energy at 0 K (kcal/mol): -1564.458375625
Atomization energy at 298.15 K (kcal/mol): -1575.014332023
Atomization enthalpy at 298.15 K (kcal/mol): -1584.49787554
Atomization free energy at 298.15 K (kcal/mol): -1450.1394135141