Molecule SMILES: CCCC(O)CN1CC1
Rotational constants A, B, C (GHz): 5.14759, 0.62861, 0.58729
Dipole moment mu (Debye): 2.0372
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1985.6715
Zero-point vibrational energy (Hartree): 0.215544
Internal energy at 0 K (Hartree): -405.518705
Internal energy at 298.15 K (Hartree): -405.507897
Enthalpy at 298.15 K (Hartree): -405.506953
Free energy at 298.15 K (Hartree): -405.555336
Heat capacity at 298.15 K (cal/mol K): 39.208
Atomization energy at 0 K (kcal/mol): -2157.8566138941
Atomization energy at 298.15 K (kcal/mol): -2172.404155041
Atomization enthalpy at 298.15 K (kcal/mol): -2186.038043084
Atomization free energy at 298.15 K (kcal/mol): -1997.852486547