Molecule SMILES: OC12CC3N(C1)C23C=O
Rotational constants A, B, C (GHz): 2.52596, 1.76162, 1.39779
Dipole moment mu (Debye): 1.8532
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 955.7937
Zero-point vibrational energy (Hartree): 0.123516
Internal energy at 0 K (Hartree): -437.825148
Internal energy at 298.15 K (Hartree): -437.817332
Enthalpy at 298.15 K (Hartree): -437.816388
Free energy at 298.15 K (Hartree): -437.858089
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1587.3379812741
Atomization energy at 298.15 K (kcal/mol): -1596.6539798881
Atomization enthalpy at 298.15 K (kcal/mol): -1605.543899891
Atomization free energy at 298.15 K (kcal/mol): -1478.246169133