Molecule SMILES: c1coc(cc1=NO)N
Rotational constants A, B, C (GHz): 3.9907, 1.11831, 0.87429
Dipole moment mu (Debye): 2.8223
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1239.6784
Zero-point vibrational energy (Hartree): 0.113473
Internal energy at 0 K (Hartree): -453.929909
Internal energy at 298.15 K (Hartree): -453.921875
Enthalpy at 298.15 K (Hartree): -453.920931
Free energy at 298.15 K (Hartree): -453.962234
Heat capacity at 298.15 K (cal/mol K): 30.854
Atomization energy at 0 K (kcal/mol): -1504.4722802791
Atomization energy at 298.15 K (kcal/mol): -1512.762301678
Atomization enthalpy at 298.15 K (kcal/mol): -1521.059225676
Atomization free energy at 298.15 K (kcal/mol): -1401.3712965611