Molecule SMILES: CN1CCC(O)C1C=O
Rotational constants A, B, C (GHz): 2.07059, 1.57178, 1.05176
Dipole moment mu (Debye): 3.6576
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1190.7756
Zero-point vibrational energy (Hartree): 0.170419
Internal energy at 0 K (Hartree): -440.287139
Internal energy at 298.15 K (Hartree): -440.277903
Enthalpy at 298.15 K (Hartree): -440.276959
Free energy at 298.15 K (Hartree): -440.321488
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1876.5562518651
Atomization energy at 298.15 K (kcal/mol): -1888.535398675
Atomization enthalpy at 298.15 K (kcal/mol): -1899.797302698
Atomization free energy at 298.15 K (kcal/mol): -1741.606048852