Molecule SMILES: O=C1CC2OC2CCN1
Rotational constants A, B, C (GHz): 2.67986, 1.51756, 1.04999
Dipole moment mu (Debye): 3.5722
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1115.5716
Zero-point vibrational energy (Hartree): 0.150089
Internal energy at 0 K (Hartree): -439.103258
Internal energy at 298.15 K (Hartree): -439.095498
Enthalpy at 298.15 K (Hartree): -439.094554
Free energy at 298.15 K (Hartree): -439.135846
Heat capacity at 298.15 K (cal/mol K): 29.818
Atomization energy at 0 K (kcal/mol): -1761.5118893501
Atomization energy at 298.15 K (kcal/mol): -1772.640133956
Atomization enthalpy at 298.15 K (kcal/mol): -1782.716045969
Atomization free energy at 298.15 K (kcal/mol): -1638.8276047601