Molecule SMILES: CC1=CC(=NO)CCN1
Rotational constants A, B, C (GHz): 2.62433, 1.26286, 0.88142
Dipole moment mu (Debye): 2.9687
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1310.9166
Zero-point vibrational energy (Hartree): 0.160322
Internal energy at 0 K (Hartree): -419.197249
Internal energy at 298.15 K (Hartree): -419.188397
Enthalpy at 298.15 K (Hartree): -419.187453
Free energy at 298.15 K (Hartree): -419.230525
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -1808.2211492741
Atomization energy at 298.15 K (kcal/mol): -1819.5527067961
Atomization enthalpy at 298.15 K (kcal/mol): -1830.221614814
Atomization free energy at 298.15 K (kcal/mol): -1679.2310267431