Molecule SMILES: OC12CN3C(C13)C21CO1
Rotational constants A, B, C (GHz): 2.80435, 1.89088, 1.49802
Dipole moment mu (Debye): 1.226
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 898.5519
Zero-point vibrational energy (Hartree): 0.124266
Internal energy at 0 K (Hartree): -437.782812
Internal energy at 298.15 K (Hartree): -437.77588
Enthalpy at 298.15 K (Hartree): -437.774935
Free energy at 298.15 K (Hartree): -437.813798
Heat capacity at 298.15 K (cal/mol K): 28.152
Atomization energy at 0 K (kcal/mol): -1560.77176025
Atomization energy at 298.15 K (kcal/mol): -1570.64247682
Atomization enthalpy at 298.15 K (kcal/mol): -1579.531769314
Atomization free energy at 298.15 K (kcal/mol): -1450.4531680141