Molecule SMILES: CC(=O)N1CC1C1CO1
Rotational constants A, B, C (GHz): 3.29502, 1.09208, 0.89822
Dipole moment mu (Debye): 2.3389
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1305.3068
Zero-point vibrational energy (Hartree): 0.145399
Internal energy at 0 K (Hartree): -439.059892
Internal energy at 298.15 K (Hartree): -439.050608
Enthalpy at 298.15 K (Hartree): -439.049663
Free energy at 298.15 K (Hartree): -439.095215
Heat capacity at 298.15 K (cal/mol K): 32.563
Atomization energy at 0 K (kcal/mol): -1734.299334056
Atomization energy at 298.15 K (kcal/mol): -1744.471254946
Atomization enthalpy at 298.15 K (kcal/mol): -1754.54653945
Atomization free energy at 298.15 K (kcal/mol): -1613.331286581