Molecule SMILES: OCC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 3.92312, 1.51994, 1.40716
Dipole moment mu (Debye): 3.0629
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 909.4115
Zero-point vibrational energy (Hartree): 0.119215
Internal energy at 0 K (Hartree): -399.77883
Internal energy at 298.15 K (Hartree): -399.771495
Enthalpy at 298.15 K (Hartree): -399.770551
Free energy at 298.15 K (Hartree): -399.810938
Heat capacity at 298.15 K (cal/mol K): 27.054
Atomization energy at 0 K (kcal/mol): -1462.1210703601
Atomization energy at 298.15 K (kcal/mol): -1470.8497205501
Atomization enthalpy at 298.15 K (kcal/mol): -1479.147272057
Atomization free energy at 298.15 K (kcal/mol): -1361.633661627