Molecule SMILES: CC1(O)C2CN(C=O)C12
Rotational constants A, B, C (GHz): 3.46088, 1.14673, 1.05345
Dipole moment mu (Debye): 3.3112
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1176.7825
Zero-point vibrational energy (Hartree): 0.146218
Internal energy at 0 K (Hartree): -439.064291
Internal energy at 298.15 K (Hartree): -439.055566
Enthalpy at 298.15 K (Hartree): -439.054622
Free energy at 298.15 K (Hartree): -439.097677
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1737.0597461471
Atomization energy at 298.15 K (kcal/mol): -1747.582444568
Atomization enthalpy at 298.15 K (kcal/mol): -1757.658356581
Atomization free energy at 298.15 K (kcal/mol): -1614.8762137391