Molecule SMILES: CC1C(CC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.93753, 1.08692, 0.92926
Dipole moment mu (Debye): 4.7684
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1288.8819
Zero-point vibrational energy (Hartree): 0.1458
Internal energy at 0 K (Hartree): -439.13648
Internal energy at 298.15 K (Hartree): -439.126783
Enthalpy at 298.15 K (Hartree): -439.125838
Free energy at 298.15 K (Hartree): -439.172062
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -1782.3589933481
Atomization energy at 298.15 K (kcal/mol): -1792.271753021
Atomization enthalpy at 298.15 K (kcal/mol): -1802.347037525
Atomization free energy at 298.15 K (kcal/mol): -1661.553470704