Molecule SMILES: CC1COCC(=O)N1C
Rotational constants A, B, C (GHz): 2.05537, 1.81739, 1.03657
Dipole moment mu (Debye): 3.6472
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1172.1454
Zero-point vibrational energy (Hartree): 0.171704
Internal energy at 0 K (Hartree): -440.321259
Internal energy at 298.15 K (Hartree): -440.31227
Enthalpy at 298.15 K (Hartree): -440.311326
Free energy at 298.15 K (Hartree): -440.354948
Heat capacity at 298.15 K (cal/mol K): 33.476
Atomization energy at 0 K (kcal/mol): -1897.9668589451
Atomization energy at 298.15 K (kcal/mol): -1910.101000478
Atomization enthalpy at 298.15 K (kcal/mol): -1921.362904501
Atomization free energy at 298.15 K (kcal/mol): -1762.602499992