Molecule SMILES: C1OC1C1=NON=N1
Rotational constants A, B, C (GHz): 6.75776, 1.44946, 1.29614
Dipole moment mu (Debye): 2.6859
Isotropic polarizability alpha (Bohr^3): 52.64
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 867.783
Zero-point vibrational energy (Hartree): 0.071686
Internal energy at 0 K (Hartree): -430.628643
Internal energy at 298.15 K (Hartree): -430.622425
Enthalpy at 298.15 K (Hartree): -430.621481
Free energy at 298.15 K (Hartree): -430.660217
Heat capacity at 298.15 K (cal/mol K): 21.488
Atomization energy at 0 K (kcal/mol): -1071.011653403
Atomization energy at 298.15 K (kcal/mol): -1076.8857651521
Atomization enthalpy at 298.15 K (kcal/mol): -1082.8113326391
Atomization free energy at 298.15 K (kcal/mol): -996.31486457