Molecule SMILES: CC1OC2CC(=O)NC12
Rotational constants A, B, C (GHz): 2.93876, 1.43451, 1.20173
Dipole moment mu (Debye): 3.7094
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1074.971
Zero-point vibrational energy (Hartree): 0.148977
Internal energy at 0 K (Hartree): -439.123062
Internal energy at 298.15 K (Hartree): -439.115191
Enthalpy at 298.15 K (Hartree): -439.114247
Free energy at 298.15 K (Hartree): -439.155788
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1773.9390775861
Atomization energy at 298.15 K (kcal/mol): -1784.997668693
Atomization enthalpy at 298.15 K (kcal/mol): -1795.073580706
Atomization free energy at 298.15 K (kcal/mol): -1651.341389238