Molecule SMILES: OC12CNC1C=CC2=O
Rotational constants A, B, C (GHz): 2.46308, 1.91618, 1.36908
Dipole moment mu (Debye): 2.408
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 947.163
Zero-point vibrational energy (Hartree): 0.125467
Internal energy at 0 K (Hartree): -437.884849
Internal energy at 298.15 K (Hartree): -437.877399
Enthalpy at 298.15 K (Hartree): -437.876455
Free energy at 298.15 K (Hartree): -437.916727
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1624.800896083
Atomization energy at 298.15 K (kcal/mol): -1634.3465629911
Atomization enthalpy at 298.15 K (kcal/mol): -1643.236482994
Atomization free energy at 298.15 K (kcal/mol): -1515.042041875