Molecule SMILES: O=C1NC2COC2C1=O
Rotational constants A, B, C (GHz): 2.8473, 1.69129, 1.21166
Dipole moment mu (Debye): 6.1174
Isotropic polarizability alpha (Bohr^3): 63
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 973.8311
Zero-point vibrational energy (Hartree): 0.102256
Internal energy at 0 K (Hartree): -473.840026
Internal energy at 298.15 K (Hartree): -473.832922
Enthalpy at 298.15 K (Hartree): -473.831977
Free energy at 298.15 K (Hartree): -473.872067
Heat capacity at 298.15 K (cal/mol K): 26.372
Atomization energy at 0 K (kcal/mol): -1460.3408273271
Atomization energy at 298.15 K (kcal/mol): -1468.325879352
Atomization enthalpy at 298.15 K (kcal/mol): -1476.029179836
Atomization free energy at 298.15 K (kcal/mol): -1363.799195186