Molecule SMILES: CNc1coc(n1)C=O
Rotational constants A, B, C (GHz): 6.67527, 0.8724, 0.77744
Dipole moment mu (Debye): 4.6868
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1454
Electronic spatial extent r2 (Bohr^2): 1402.092
Zero-point vibrational energy (Hartree): 0.112666
Internal energy at 0 K (Hartree): -453.977494
Internal energy at 298.15 K (Hartree): -453.969167
Enthalpy at 298.15 K (Hartree): -453.968223
Free energy at 298.15 K (Hartree): -454.010828
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1534.332296044
Atomization energy at 298.15 K (kcal/mol): -1542.4384573061
Atomization enthalpy at 298.15 K (kcal/mol): -1550.735381304
Atomization free energy at 298.15 K (kcal/mol): -1431.864468907