Molecule SMILES: CCC1CC(N)C(=O)O1
Rotational constants A, B, C (GHz): 3.20414, 1.06567, 0.85133
Dipole moment mu (Debye): 3.2614
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1390.9551
Zero-point vibrational energy (Hartree): 0.171626
Internal energy at 0 K (Hartree): -440.337161
Internal energy at 298.15 K (Hartree): -440.327865
Enthalpy at 298.15 K (Hartree): -440.326921
Free energy at 298.15 K (Hartree): -440.371503
Heat capacity at 298.15 K (cal/mol K): 34.239
Atomization energy at 0 K (kcal/mol): -1907.945507063
Atomization energy at 298.15 K (kcal/mol): -1919.887003333
Atomization enthalpy at 298.15 K (kcal/mol): -1931.1489073561
Atomization free energy at 298.15 K (kcal/mol): -1772.9909114871