Molecule SMILES: CC1NC1(CO)C(C)=O
Rotational constants A, B, C (GHz): 1.96811, 1.44096, 1.05617
Dipole moment mu (Debye): 1.9996
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1242.8625
Zero-point vibrational energy (Hartree): 0.169097
Internal energy at 0 K (Hartree): -440.284393
Internal energy at 298.15 K (Hartree): -440.274332
Enthalpy at 298.15 K (Hartree): -440.273388
Free energy at 298.15 K (Hartree): -440.319396
Heat capacity at 298.15 K (cal/mol K): 36.684
Atomization energy at 0 K (kcal/mol): -1874.8331121511
Atomization energy at 298.15 K (kcal/mol): -1886.2945640361
Atomization enthalpy at 298.15 K (kcal/mol): -1897.556468059
Atomization free energy at 298.15 K (kcal/mol): -1740.293300024