Molecule SMILES: CC1=CC(=NO)C(=O)N1
Rotational constants A, B, C (GHz): 3.58922, 1.2044, 0.90688
Dipole moment mu (Debye): 3.484
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1466
Electronic spatial extent r2 (Bohr^2): 1222.5038
Zero-point vibrational energy (Hartree): 0.112002
Internal energy at 0 K (Hartree): -453.952989
Internal energy at 298.15 K (Hartree): -453.944532
Enthalpy at 298.15 K (Hartree): -453.943588
Free energy at 298.15 K (Hartree): -453.985987
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1518.9551879991
Atomization energy at 298.15 K (kcal/mol): -1526.979773091
Atomization enthalpy at 298.15 K (kcal/mol): -1535.276697089
Atomization free energy at 298.15 K (kcal/mol): -1416.2765178381