Molecule SMILES: CC1(CC(=N)O1)C=O
Rotational constants A, B, C (GHz): 4.53457, 1.40419, 1.29557
Dipole moment mu (Debye): 0.9009
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 956.3744
Zero-point vibrational energy (Hartree): 0.116637
Internal energy at 0 K (Hartree): -399.812098
Internal energy at 298.15 K (Hartree): -399.804164
Enthalpy at 298.15 K (Hartree): -399.803219
Free energy at 298.15 K (Hartree): -399.844728
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1482.997039772
Atomization energy at 298.15 K (kcal/mol): -1491.3498120711
Atomization enthalpy at 298.15 K (kcal/mol): -1499.646736069
Atomization free energy at 298.15 K (kcal/mol): -1382.837190737