Molecule SMILES: N=C1ON=C(O1)C1CO1
Rotational constants A, B, C (GHz): 5.50956, 1.03195, 0.9172
Dipole moment mu (Debye): 2.7398
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1199.2125
Zero-point vibrational energy (Hartree): 0.088775
Internal energy at 0 K (Hartree): -489.835704
Internal energy at 298.15 K (Hartree): -489.828435
Enthalpy at 298.15 K (Hartree): -489.827491
Free energy at 298.15 K (Hartree): -489.868435
Heat capacity at 298.15 K (cal/mol K): 26.108
Atomization energy at 0 K (kcal/mol): -1309.024562085
Atomization energy at 298.15 K (kcal/mol): -1316.016894872
Atomization enthalpy at 298.15 K (kcal/mol): -1323.12782686
Atomization free energy at 298.15 K (kcal/mol): -1219.293285121