Molecule SMILES: CC1COC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.50109, 1.55866, 1.14139
Dipole moment mu (Debye): 3.1327
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1068.147
Zero-point vibrational energy (Hartree): 0.125746
Internal energy at 0 K (Hartree): -475.113728
Internal energy at 298.15 K (Hartree): -475.105735
Enthalpy at 298.15 K (Hartree): -475.104791
Free energy at 298.15 K (Hartree): -475.146582
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1631.7486757311
Atomization energy at 298.15 K (kcal/mol): -1640.952977743
Atomization enthalpy at 298.15 K (kcal/mol): -1649.842897746
Atomization free energy at 298.15 K (kcal/mol): -1522.346246635