Molecule SMILES: CCCCN1CC1C=O
Rotational constants A, B, C (GHz): 4.40318, 0.59178, 0.54633
Dipole moment mu (Debye): 3.0231
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 2058.2437
Zero-point vibrational energy (Hartree): 0.191968
Internal energy at 0 K (Hartree): -404.330907
Internal energy at 298.15 K (Hartree): -404.320543
Enthalpy at 298.15 K (Hartree): -404.319599
Free energy at 298.15 K (Hartree): -404.367462
Heat capacity at 298.15 K (cal/mol K): 36.739
Atomization energy at 0 K (kcal/mol): -2040.3542986261
Atomization energy at 298.15 K (kcal/mol): -2053.403348281
Atomization enthalpy at 298.15 K (kcal/mol): -2065.851244314
Atomization free energy at 298.15 K (kcal/mol): -1893.673442367