Molecule SMILES: CC12CN3C(C13)C2C=O
Rotational constants A, B, C (GHz): 2.53743, 1.71157, 1.37902
Dipole moment mu (Debye): 2.5705
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 996.0375
Zero-point vibrational energy (Hartree): 0.146826
Internal energy at 0 K (Hartree): -401.889107
Internal energy at 298.15 K (Hartree): -401.8812
Enthalpy at 298.15 K (Hartree): -401.880256
Free energy at 298.15 K (Hartree): -401.921561
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1763.8060622541
Atomization energy at 298.15 K (kcal/mol): -1774.842690546
Atomization enthalpy at 298.15 K (kcal/mol): -1784.918602559
Atomization free energy at 298.15 K (kcal/mol): -1641.29371513