Molecule SMILES: O=C1OC2CNC2C1=O
Rotational constants A, B, C (GHz): 2.8449, 1.71808, 1.23487
Dipole moment mu (Debye): 6.0968
Isotropic polarizability alpha (Bohr^3): 62.24
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 965.4384
Zero-point vibrational energy (Hartree): 0.102122
Internal energy at 0 K (Hartree): -473.835246
Internal energy at 298.15 K (Hartree): -473.828223
Enthalpy at 298.15 K (Hartree): -473.827278
Free energy at 298.15 K (Hartree): -473.867074
Heat capacity at 298.15 K (cal/mol K): 26.281
Atomization energy at 0 K (kcal/mol): -1457.341334307
Atomization energy at 298.15 K (kcal/mol): -1465.377214561
Atomization enthalpy at 298.15 K (kcal/mol): -1473.080515045
Atomization free energy at 298.15 K (kcal/mol): -1360.6660427491