Molecule SMILES: O=CC12CN3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.75135, 1.71889, 1.26883
Dipole moment mu (Debye): 2.948
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 954.9577
Zero-point vibrational energy (Hartree): 0.10011
Internal energy at 0 K (Hartree): -436.631775
Internal energy at 298.15 K (Hartree): -436.624583
Enthalpy at 298.15 K (Hartree): -436.623639
Free energy at 298.15 K (Hartree): -436.663877
Heat capacity at 298.15 K (cal/mol K): 26.64
Atomization energy at 0 K (kcal/mol): -1466.337303331
Atomization energy at 298.15 K (kcal/mol): -1474.267762073
Atomization enthalpy at 298.15 K (kcal/mol): -1481.971690066
Atomization free energy at 298.15 K (kcal/mol): -1370.089972911