Molecule SMILES: CC12CN3C(C13)C2=O
Rotational constants A, B, C (GHz): 3.05491, 2.66025, 1.81804
Dipole moment mu (Debye): 2.412
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 752.5419
Zero-point vibrational energy (Hartree): 0.118797
Internal energy at 0 K (Hartree): -362.614712
Internal energy at 298.15 K (Hartree): -362.608035
Enthalpy at 298.15 K (Hartree): -362.607091
Free energy at 298.15 K (Hartree): -362.645325
Heat capacity at 298.15 K (cal/mol K): 25.654
Atomization energy at 0 K (kcal/mol): -1495.811401061
Atomization energy at 298.15 K (kcal/mol): -1504.953579682
Atomization enthalpy at 298.15 K (kcal/mol): -1513.251131189
Atomization free energy at 298.15 K (kcal/mol): -1394.641890045