Molecule SMILES: c1c(=O)oncn1
Rotational constants A, B, C (GHz): 5.9318, 3.00542, 1.99475
Dipole moment mu (Debye): 2.7399
Isotropic polarizability alpha (Bohr^3): 46.97
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.116
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 563.8335
Zero-point vibrational energy (Hartree): 0.055765
Internal energy at 0 K (Hartree): -375.35753
Internal energy at 298.15 K (Hartree): -375.352401
Enthalpy at 298.15 K (Hartree): -375.351457
Free energy at 298.15 K (Hartree): -375.386615
Heat capacity at 298.15 K (cal/mol K): 18.132
Atomization energy at 0 K (kcal/mol): -953.680648092
Atomization energy at 298.15 K (kcal/mol): -958.461011654
Atomization enthalpy at 298.15 K (kcal/mol): -963.20121464
Atomization free energy at 298.15 K (kcal/mol): -893.542695568