Molecule SMILES: N=C1CC2OC2C(=O)N1
Rotational constants A, B, C (GHz): 2.47869, 1.78516, 1.16715
Dipole moment mu (Debye): 1.9434
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1011.906
Zero-point vibrational energy (Hartree): 0.114745
Internal energy at 0 K (Hartree): -453.977106
Internal energy at 298.15 K (Hartree): -453.96994
Enthalpy at 298.15 K (Hartree): -453.968996
Free energy at 298.15 K (Hartree): -454.008969
Heat capacity at 298.15 K (cal/mol K): 27.49
Atomization energy at 0 K (kcal/mol): -1534.0888225521
Atomization energy at 298.15 K (kcal/mol): -1542.923521763
Atomization enthalpy at 298.15 K (kcal/mol): -1551.220445761
Atomization free energy at 298.15 K (kcal/mol): -1430.697929676