Molecule SMILES: Cc1c[nH]c2c1onn2
Rotational constants A, B, C (GHz): 3.35323, 1.66603, 1.12075
Dipole moment mu (Debye): 5.074
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1006.86
Zero-point vibrational energy (Hartree): 0.102148
Internal energy at 0 K (Hartree): -432.856975
Internal energy at 298.15 K (Hartree): -432.849697
Enthalpy at 298.15 K (Hartree): -432.848753
Free energy at 298.15 K (Hartree): -432.888645
Heat capacity at 298.15 K (cal/mol K): 27.32
Atomization energy at 0 K (kcal/mol): -1446.777220292
Atomization energy at 298.15 K (kcal/mol): -1454.653085751
Atomization enthalpy at 298.15 K (kcal/mol): -1462.357013744
Atomization free energy at 298.15 K (kcal/mol): -1349.898615818