Molecule SMILES: OC12CN3C1C1(CO1)C23
Rotational constants A, B, C (GHz): 3.38834, 1.58583, 1.25801
Dipole moment mu (Debye): 0.67
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 983.4984
Zero-point vibrational energy (Hartree): 0.123645
Internal energy at 0 K (Hartree): -437.752177
Internal energy at 298.15 K (Hartree): -437.745077
Enthalpy at 298.15 K (Hartree): -437.744133
Free energy at 298.15 K (Hartree): -437.783501
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1541.5480220351
Atomization energy at 298.15 K (kcal/mol): -1551.313317093
Atomization enthalpy at 298.15 K (kcal/mol): -1560.203237096
Atomization free energy at 298.15 K (kcal/mol): -1431.4415278411