Molecule SMILES: CC1(O)CCC(=O)NC1
Rotational constants A, B, C (GHz): 3.2458, 1.2007, 1.07583
Dipole moment mu (Debye): 4.8119
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1192.6664
Zero-point vibrational energy (Hartree): 0.171488
Internal energy at 0 K (Hartree): -440.339441
Internal energy at 298.15 K (Hartree): -440.330414
Enthalpy at 298.15 K (Hartree): -440.32947
Free energy at 298.15 K (Hartree): -440.372835
Heat capacity at 298.15 K (cal/mol K): 34.814
Atomization energy at 0 K (kcal/mol): -1909.3762275831
Atomization energy at 298.15 K (kcal/mol): -1921.4865237741
Atomization enthalpy at 298.15 K (kcal/mol): -1932.748427797
Atomization free energy at 298.15 K (kcal/mol): -1773.8267534751