Molecule SMILES: CNc1cc(=O)nco1
Rotational constants A, B, C (GHz): 4.10703, 1.15089, 0.90667
Dipole moment mu (Debye): 7.3605
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1220.5278
Zero-point vibrational energy (Hartree): 0.11346
Internal energy at 0 K (Hartree): -453.991734
Internal energy at 298.15 K (Hartree): -453.98351
Enthalpy at 298.15 K (Hartree): -453.982565
Free energy at 298.15 K (Hartree): -454.025212
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1543.2680242041
Atomization energy at 298.15 K (kcal/mol): -1551.4388188931
Atomization enthalpy at 298.15 K (kcal/mol): -1559.735115382
Atomization free energy at 298.15 K (kcal/mol): -1440.890558363