Molecule SMILES: N=C1NC(=O)OC2CC12
Rotational constants A, B, C (GHz): 2.55185, 1.79788, 1.15561
Dipole moment mu (Debye): 2.2482
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1010.6782
Zero-point vibrational energy (Hartree): 0.115074
Internal energy at 0 K (Hartree): -453.987491
Internal energy at 298.15 K (Hartree): -453.980393
Enthalpy at 298.15 K (Hartree): -453.979449
Free energy at 298.15 K (Hartree): -454.0193
Heat capacity at 298.15 K (cal/mol K): 27.432
Atomization energy at 0 K (kcal/mol): -1540.605503517
Atomization energy at 298.15 K (kcal/mol): -1549.48287334
Atomization enthalpy at 298.15 K (kcal/mol): -1557.779797338
Atomization free energy at 298.15 K (kcal/mol): -1437.180725155