Molecule SMILES: CN1CC(=O)C1CCO
Rotational constants A, B, C (GHz): 2.3478, 1.02542, 0.75509
Dipole moment mu (Debye): 2.7362
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1501.6235
Zero-point vibrational energy (Hartree): 0.16861
Internal energy at 0 K (Hartree): -440.267876
Internal energy at 298.15 K (Hartree): -440.257929
Enthalpy at 298.15 K (Hartree): -440.256984
Free energy at 298.15 K (Hartree): -440.303466
Heat capacity at 298.15 K (cal/mol K): 35.483
Atomization energy at 0 K (kcal/mol): -1864.468545998
Atomization energy at 298.15 K (kcal/mol): -1876.001533909
Atomization enthalpy at 298.15 K (kcal/mol): -1887.262810423
Atomization free energy at 298.15 K (kcal/mol): -1730.297081654