Molecule SMILES: CC1NC=CC1=NO
Rotational constants A, B, C (GHz): 3.47594, 1.76468, 1.26481
Dipole moment mu (Debye): 2.3655
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 948.5351
Zero-point vibrational energy (Hartree): 0.13107
Internal energy at 0 K (Hartree): -379.895569
Internal energy at 298.15 K (Hartree): -379.887852
Enthalpy at 298.15 K (Hartree): -379.886908
Free energy at 298.15 K (Hartree): -379.92736
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1523.1049050161
Atomization energy at 298.15 K (kcal/mol): -1532.4823995121
Atomization enthalpy at 298.15 K (kcal/mol): -1541.372947024
Atomization free energy at 298.15 K (kcal/mol): -1415.6810117971