Molecule SMILES: N=C1OC(=O)ON=C1
Rotational constants A, B, C (GHz): 3.96408, 2.15275, 1.39511
Dipole moment mu (Debye): 2.6095
Isotropic polarizability alpha (Bohr^3): 53.08
HOMO energy (Hartree): -0.3116
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 776.7485
Zero-point vibrational energy (Hartree): 0.060237
Internal energy at 0 K (Hartree): -450.594118
Internal energy at 298.15 K (Hartree): -450.587979
Enthalpy at 298.15 K (Hartree): -450.587035
Free energy at 298.15 K (Hartree): -450.624914
Heat capacity at 298.15 K (cal/mol K): 21.868
Atomization energy at 0 K (kcal/mol): -1061.617843673
Atomization energy at 298.15 K (kcal/mol): -1066.6529758891
Atomization enthalpy at 298.15 K (kcal/mol): -1071.985547371
Atomization free energy at 298.15 K (kcal/mol): -993.170416971