Molecule SMILES: NC(=O)OCC1CC1O
Rotational constants A, B, C (GHz): 3.01337, 1.15726, 1.01964
Dipole moment mu (Debye): 4.0087
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1211.4064
Zero-point vibrational energy (Hartree): 0.147649
Internal energy at 0 K (Hartree): -476.245942
Internal energy at 298.15 K (Hartree): -476.236885
Enthalpy at 298.15 K (Hartree): -476.235941
Free energy at 298.15 K (Hartree): -476.279932
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -1714.3715307431
Atomization energy at 298.15 K (kcal/mol): -1724.685268667
Atomization enthalpy at 298.15 K (kcal/mol): -1734.76118068
Atomization free energy at 298.15 K (kcal/mol): -1592.310990099