Molecule SMILES: CN=C1NC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.05911, 1.38289, 1.01473
Dipole moment mu (Debye): 2.0433
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1130.8864
Zero-point vibrational energy (Hartree): 0.11282
Internal energy at 0 K (Hartree): -453.962416
Internal energy at 298.15 K (Hartree): -453.954544
Enthalpy at 298.15 K (Hartree): -453.9536
Free energy at 298.15 K (Hartree): -453.99539
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1524.870715342
Atomization energy at 298.15 K (kcal/mol): -1533.262393199
Atomization enthalpy at 298.15 K (kcal/mol): -1541.559317197
Atomization free energy at 298.15 K (kcal/mol): -1422.176984965