Molecule SMILES: O=CCN1CC2OC2C1
Rotational constants A, B, C (GHz): 3.94889, 0.98993, 0.94305
Dipole moment mu (Debye): 3.7116
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1270.8861
Zero-point vibrational energy (Hartree): 0.147173
Internal energy at 0 K (Hartree): -439.061248
Internal energy at 298.15 K (Hartree): -439.053028
Enthalpy at 298.15 K (Hartree): -439.052084
Free energy at 298.15 K (Hartree): -439.09531
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1735.15023626
Atomization energy at 298.15 K (kcal/mol): -1745.9898267261
Atomization enthalpy at 298.15 K (kcal/mol): -1756.065738739
Atomization free energy at 298.15 K (kcal/mol): -1613.390899936