Molecule SMILES: O=C1CC(N1)C1CCO1
Rotational constants A, B, C (GHz): 3.65145, 1.08066, 1.04805
Dipole moment mu (Debye): 4.8582
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1206.1934
Zero-point vibrational energy (Hartree): 0.148157
Internal energy at 0 K (Hartree): -439.085851
Internal energy at 298.15 K (Hartree): -439.077546
Enthalpy at 298.15 K (Hartree): -439.076602
Free energy at 298.15 K (Hartree): -439.119832
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1750.588840187
Atomization energy at 298.15 K (kcal/mol): -1761.375092388
Atomization enthalpy at 298.15 K (kcal/mol): -1771.451004401
Atomization free energy at 298.15 K (kcal/mol): -1628.778675634