Molecule SMILES: N=C1OC2CC2N1C=O
Rotational constants A, B, C (GHz): 2.99647, 1.59457, 1.12271
Dipole moment mu (Debye): 5.831
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1031.4923
Zero-point vibrational energy (Hartree): 0.113197
Internal energy at 0 K (Hartree): -453.957584
Internal energy at 298.15 K (Hartree): -453.950174
Enthalpy at 298.15 K (Hartree): -453.94923
Free energy at 298.15 K (Hartree): -453.989908
Heat capacity at 298.15 K (cal/mol K): 27.746
Atomization energy at 0 K (kcal/mol): -1521.838591854
Atomization energy at 298.15 K (kcal/mol): -1530.520178869
Atomization enthalpy at 298.15 K (kcal/mol): -1538.817102867
Atomization free energy at 298.15 K (kcal/mol): -1418.736980627