Molecule SMILES: OC12CN3C(C13)C(=O)C2
Rotational constants A, B, C (GHz): 3.01236, 1.67521, 1.32988
Dipole moment mu (Debye): 2.8128
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 949.6696
Zero-point vibrational energy (Hartree): 0.124558
Internal energy at 0 K (Hartree): -437.857733
Internal energy at 298.15 K (Hartree): -437.850593
Enthalpy at 298.15 K (Hartree): -437.849648
Free energy at 298.15 K (Hartree): -437.88905
Heat capacity at 298.15 K (cal/mol K): 28.58
Atomization energy at 0 K (kcal/mol): -1607.785362039
Atomization energy at 298.15 K (kcal/mol): -1617.525556737
Atomization enthalpy at 298.15 K (kcal/mol): -1626.414849231
Atomization free energy at 298.15 K (kcal/mol): -1497.674475282