Molecule SMILES: O=C1CNCC2CC2O1
Rotational constants A, B, C (GHz): 2.53767, 1.73808, 1.19078
Dipole moment mu (Debye): 2.6609
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1043.1977
Zero-point vibrational energy (Hartree): 0.149521
Internal energy at 0 K (Hartree): -439.082914
Internal energy at 298.15 K (Hartree): -439.075202
Enthalpy at 298.15 K (Hartree): -439.074258
Free energy at 298.15 K (Hartree): -439.115312
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1748.7458462541
Atomization energy at 298.15 K (kcal/mol): -1759.904211292
Atomization enthalpy at 298.15 K (kcal/mol): -1769.980123305
Atomization free energy at 298.15 K (kcal/mol): -1625.9423349541