Molecule SMILES: CC(O)C(=O)N1CCC1
Rotational constants A, B, C (GHz): 3.16463, 1.07239, 0.89069
Dipole moment mu (Debye): 4.6929
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1354.5744
Zero-point vibrational energy (Hartree): 0.170355
Internal energy at 0 K (Hartree): -440.303608
Internal energy at 298.15 K (Hartree): -440.293969
Enthalpy at 298.15 K (Hartree): -440.293025
Free energy at 298.15 K (Hartree): -440.338846
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -1886.8906975861
Atomization energy at 298.15 K (kcal/mol): -1898.6169582691
Atomization enthalpy at 298.15 K (kcal/mol): -1909.878862292
Atomization free energy at 298.15 K (kcal/mol): -1752.4983500741