Molecule SMILES: CCC(O)CCN1CC1
Rotational constants A, B, C (GHz): 4.85659, 0.59847, 0.55919
Dipole moment mu (Debye): 1.0223
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 2061.1326
Zero-point vibrational energy (Hartree): 0.21564
Internal energy at 0 K (Hartree): -405.520144
Internal energy at 298.15 K (Hartree): -405.50933
Enthalpy at 298.15 K (Hartree): -405.508386
Free energy at 298.15 K (Hartree): -405.557021
Heat capacity at 298.15 K (cal/mol K): 39.173
Atomization energy at 0 K (kcal/mol): -2158.7595993451
Atomization energy at 298.15 K (kcal/mol): -2173.303375438
Atomization enthalpy at 298.15 K (kcal/mol): -2186.937263481
Atomization free energy at 298.15 K (kcal/mol): -1998.9098392121