Molecule SMILES: CC1=CC(=NO)COC1
Rotational constants A, B, C (GHz): 2.59333, 1.27829, 0.8848
Dipole moment mu (Debye): 1.8472
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1293.3296
Zero-point vibrational energy (Hartree): 0.147285
Internal energy at 0 K (Hartree): -439.057564
Internal energy at 298.15 K (Hartree): -439.048874
Enthalpy at 298.15 K (Hartree): -439.04793
Free energy at 298.15 K (Hartree): -439.090871
Heat capacity at 298.15 K (cal/mol K): 32.606
Atomization energy at 0 K (kcal/mol): -1732.8384931041
Atomization energy at 298.15 K (kcal/mol): -1743.3831543401
Atomization enthalpy at 298.15 K (kcal/mol): -1753.4590663531
Atomization free energy at 298.15 K (kcal/mol): -1610.605387485