Molecule SMILES: COCC1C(C)NC1=O
Rotational constants A, B, C (GHz): 2.37701, 1.26162, 0.89454
Dipole moment mu (Debye): 3.6652
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1330.6255
Zero-point vibrational energy (Hartree): 0.169867
Internal energy at 0 K (Hartree): -440.296862
Internal energy at 298.15 K (Hartree): -440.28705
Enthalpy at 298.15 K (Hartree): -440.286106
Free energy at 298.15 K (Hartree): -440.332027
Heat capacity at 298.15 K (cal/mol K): 35.169
Atomization energy at 0 K (kcal/mol): -1882.657521872
Atomization energy at 298.15 K (kcal/mol): -1894.2752234981
Atomization enthalpy at 298.15 K (kcal/mol): -1905.537127521
Atomization free energy at 298.15 K (kcal/mol): -1748.219366203