Molecule SMILES: CCCN1CCC1=O
Rotational constants A, B, C (GHz): 4.1496, 1.13528, 0.95471
Dipole moment mu (Debye): 3.647
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1262.5827
Zero-point vibrational energy (Hartree): 0.165419
Internal energy at 0 K (Hartree): -365.094166
Internal energy at 298.15 K (Hartree): -365.085382
Enthalpy at 298.15 K (Hartree): -365.084437
Free energy at 298.15 K (Hartree): -365.128564
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1795.987861319
Atomization energy at 298.15 K (kcal/mol): -1807.362089453
Atomization enthalpy at 298.15 K (kcal/mol): -1818.030997471
Atomization free energy at 298.15 K (kcal/mol): -1670.451548324