Molecule SMILES: OC1CCCN(C1)C=O
Rotational constants A, B, C (GHz): 3.01215, 1.12129, 0.88295
Dipole moment mu (Debye): 2.8995
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1313.6799
Zero-point vibrational energy (Hartree): 0.172806
Internal energy at 0 K (Hartree): -440.327253
Internal energy at 298.15 K (Hartree): -440.318642
Enthalpy at 298.15 K (Hartree): -440.317698
Free energy at 298.15 K (Hartree): -440.360639
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -1901.728147891
Atomization energy at 298.15 K (kcal/mol): -1914.0994878261
Atomization enthalpy at 298.15 K (kcal/mol): -1925.361391849
Atomization free energy at 298.15 K (kcal/mol): -1766.1736537111