Molecule SMILES: c1cnn(c1CO)C=O
Rotational constants A, B, C (GHz): 2.73961, 1.33622, 0.90323
Dipole moment mu (Debye): 5.0557
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1200.3701
Zero-point vibrational energy (Hartree): 0.112982
Internal energy at 0 K (Hartree): -453.966519
Internal energy at 298.15 K (Hartree): -453.958271
Enthalpy at 298.15 K (Hartree): -453.957327
Free energy at 298.15 K (Hartree): -453.999975
Heat capacity at 298.15 K (cal/mol K): 29.083
Atomization energy at 0 K (kcal/mol): -1527.4453847691
Atomization energy at 298.15 K (kcal/mol): -1535.6011192421
Atomization enthalpy at 298.15 K (kcal/mol): -1543.8980432401
Atomization free energy at 298.15 K (kcal/mol): -1425.05411373