Molecule SMILES: CC12CC1N=COC2=O
Rotational constants A, B, C (GHz): 2.42795, 2.03129, 1.28327
Dipole moment mu (Debye): 2.4644
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 968.5829
Zero-point vibrational energy (Hartree): 0.124961
Internal energy at 0 K (Hartree): -437.924266
Internal energy at 298.15 K (Hartree): -437.916712
Enthalpy at 298.15 K (Hartree): -437.915768
Free energy at 298.15 K (Hartree): -437.956158
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1649.535418336
Atomization energy at 298.15 K (kcal/mol): -1659.0158243081
Atomization enthalpy at 298.15 K (kcal/mol): -1667.9057443111
Atomization free energy at 298.15 K (kcal/mol): -1539.7853492541