Molecule SMILES: CN1CCC(O)C1=O
Rotational constants A, B, C (GHz): 3.22767, 1.97969, 1.29416
Dipole moment mu (Debye): 3.6914
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 935.2053
Zero-point vibrational energy (Hartree): 0.143271
Internal energy at 0 K (Hartree): -401.046563
Internal energy at 298.15 K (Hartree): -401.038601
Enthalpy at 298.15 K (Hartree): -401.037656
Free energy at 298.15 K (Hartree): -401.078841
Heat capacity at 298.15 K (cal/mol K): 29.007
Atomization energy at 0 K (kcal/mol): -1629.783317543
Atomization energy at 298.15 K (kcal/mol): -1639.8956250781
Atomization enthalpy at 298.15 K (kcal/mol): -1649.378541086
Atomization free energy at 298.15 K (kcal/mol): -1516.031623568