Molecule SMILES: CC1C(O)C1NC(C)=O
Rotational constants A, B, C (GHz): 2.74463, 0.995, 0.91511
Dipole moment mu (Debye): 3.8438
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1395.8983
Zero-point vibrational energy (Hartree): 0.168679
Internal energy at 0 K (Hartree): -440.303083
Internal energy at 298.15 K (Hartree): -440.292567
Enthalpy at 298.15 K (Hartree): -440.291623
Free energy at 298.15 K (Hartree): -440.339701
Heat capacity at 298.15 K (cal/mol K): 37.126
Atomization energy at 0 K (kcal/mol): -1886.5612553611
Atomization energy at 298.15 K (kcal/mol): -1897.737190651
Atomization enthalpy at 298.15 K (kcal/mol): -1908.999094674
Atomization free energy at 298.15 K (kcal/mol): -1753.034870269