Molecule SMILES: CC1C(O)C1(C)NC=O
Rotational constants A, B, C (GHz): 2.32728, 1.19095, 1.11783
Dipole moment mu (Debye): 2.5038
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1240.5688
Zero-point vibrational energy (Hartree): 0.168523
Internal energy at 0 K (Hartree): -440.29258
Internal energy at 298.15 K (Hartree): -440.282215
Enthalpy at 298.15 K (Hartree): -440.281271
Free energy at 298.15 K (Hartree): -440.327658
Heat capacity at 298.15 K (cal/mol K): 37.586
Atomization energy at 0 K (kcal/mol): -1879.9705283341
Atomization energy at 298.15 K (kcal/mol): -1891.241217483
Atomization enthalpy at 298.15 K (kcal/mol): -1902.503121506
Atomization free energy at 298.15 K (kcal/mol): -1745.477779382