Molecule SMILES: O=C1OCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.51852, 1.85475, 1.29455
Dipole moment mu (Debye): 6.6759
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 947.9392
Zero-point vibrational energy (Hartree): 0.101893
Internal energy at 0 K (Hartree): -473.833652
Internal energy at 298.15 K (Hartree): -473.826463
Enthalpy at 298.15 K (Hartree): -473.825519
Free energy at 298.15 K (Hartree): -473.865648
Heat capacity at 298.15 K (cal/mol K): 26.787
Atomization energy at 0 K (kcal/mol): -1456.341084961
Atomization energy at 298.15 K (kcal/mol): -1464.272798721
Atomization enthalpy at 298.15 K (kcal/mol): -1471.976726714
Atomization free energy at 298.15 K (kcal/mol): -1359.7712149151