Molecule SMILES: CC12C(CO)C1NC2=O
Rotational constants A, B, C (GHz): 2.43127, 1.31419, 1.11278
Dipole moment mu (Debye): 2.8785
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1170.8807
Zero-point vibrational energy (Hartree): 0.146726
Internal energy at 0 K (Hartree): -439.073989
Internal energy at 298.15 K (Hartree): -439.064876
Enthalpy at 298.15 K (Hartree): -439.063932
Free energy at 298.15 K (Hartree): -439.108258
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -1743.1453284291
Atomization energy at 298.15 K (kcal/mol): -1753.4245533581
Atomization enthalpy at 298.15 K (kcal/mol): -1763.5004653711
Atomization free energy at 298.15 K (kcal/mol): -1621.515886468