Molecule SMILES: OC1C2OCC2NC1=O
Rotational constants A, B, C (GHz): 2.70884, 1.73117, 1.27247
Dipole moment mu (Debye): 4.354
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 977.7949
Zero-point vibrational energy (Hartree): 0.126009
Internal energy at 0 K (Hartree): -475.035474
Internal energy at 298.15 K (Hartree): -475.028057
Enthalpy at 298.15 K (Hartree): -475.027113
Free energy at 298.15 K (Hartree): -475.067502
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -1582.6435864451
Atomization energy at 298.15 K (kcal/mol): -1592.209333641
Atomization enthalpy at 298.15 K (kcal/mol): -1601.099253644
Atomization free energy at 298.15 K (kcal/mol): -1472.722834915