Molecule SMILES: CC(O)CCCN1CC1
Rotational constants A, B, C (GHz): 4.88895, 0.56121, 0.52569
Dipole moment mu (Debye): 1.3215
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 2161.4432
Zero-point vibrational energy (Hartree): 0.215625
Internal energy at 0 K (Hartree): -405.519598
Internal energy at 298.15 K (Hartree): -405.508793
Enthalpy at 298.15 K (Hartree): -405.507849
Free energy at 298.15 K (Hartree): -405.556529
Heat capacity at 298.15 K (cal/mol K): 39.163
Atomization energy at 0 K (kcal/mol): -2158.416979431
Atomization energy at 298.15 K (kcal/mol): -2172.9664031051
Atomization enthalpy at 298.15 K (kcal/mol): -2186.600291148
Atomization free energy at 298.15 K (kcal/mol): -1998.601104784