Molecule SMILES: c1c(nno1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.76176, 1.26119, 1.02713
Dipole moment mu (Debye): 3.1036
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1113.194
Zero-point vibrational energy (Hartree): 0.111841
Internal energy at 0 K (Hartree): -453.902116
Internal energy at 298.15 K (Hartree): -453.894476
Enthalpy at 298.15 K (Hartree): -453.893531
Free energy at 298.15 K (Hartree): -453.934638
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1487.0319226421
Atomization energy at 298.15 K (kcal/mol): -1495.5691825871
Atomization enthalpy at 298.15 K (kcal/mol): -1503.8654790761
Atomization free energy at 298.15 K (kcal/mol): -1384.054558197