Molecule SMILES: CC12C3C4C3N(C14)C2=O
Rotational constants A, B, C (GHz): 2.72985, 2.15418, 1.53439
Dipole moment mu (Debye): 3.9389
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 876.5503
Zero-point vibrational energy (Hartree): 0.124721
Internal energy at 0 K (Hartree): -400.675712
Internal energy at 298.15 K (Hartree): -400.668868
Enthalpy at 298.15 K (Hartree): -400.667924
Free energy at 298.15 K (Hartree): -400.706786
Heat capacity at 298.15 K (cal/mol K): 27.249
Atomization energy at 0 K (kcal/mol): -1630.241399113
Atomization energy at 298.15 K (kcal/mol): -1640.167963984
Atomization enthalpy at 298.15 K (kcal/mol): -1649.057883987
Atomization free energy at 298.15 K (kcal/mol): -1520.2340513411