Molecule SMILES: CC1=CC2NC2(CO)C1
Rotational constants A, B, C (GHz): 4.06183, 1.04984, 0.94135
Dipole moment mu (Debye): 2.2435
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1306.3489
Zero-point vibrational energy (Hartree): 0.171253
Internal energy at 0 K (Hartree): -403.134537
Internal energy at 298.15 K (Hartree): -403.125746
Enthalpy at 298.15 K (Hartree): -403.124801
Free energy at 298.15 K (Hartree): -403.167718
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1917.4729762101
Atomization energy at 298.15 K (kcal/mol): -1929.7319920341
Atomization enthalpy at 298.15 K (kcal/mol): -1940.993268548
Atomization free energy at 298.15 K (kcal/mol): -1782.045866357