Molecule SMILES: NC1C(CCO)OC1=O
Rotational constants A, B, C (GHz): 3.04948, 0.89069, 0.76821
Dipole moment mu (Debye): 2.1879
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1477.847
Zero-point vibrational energy (Hartree): 0.14709
Internal energy at 0 K (Hartree): -476.232767
Internal energy at 298.15 K (Hartree): -476.223161
Enthalpy at 298.15 K (Hartree): -476.222216
Free energy at 298.15 K (Hartree): -476.268102
Heat capacity at 298.15 K (cal/mol K): 33.891
Atomization energy at 0 K (kcal/mol): -1706.1040996681
Atomization energy at 298.15 K (kcal/mol): -1716.073335151
Atomization enthalpy at 298.15 K (kcal/mol): -1726.1486196551
Atomization free energy at 298.15 K (kcal/mol): -1584.887558629