Molecule SMILES: CC1(N)C(CO)OC1=O
Rotational constants A, B, C (GHz): 2.45341, 1.24936, 1.0349
Dipole moment mu (Debye): 3.553
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1212.9112
Zero-point vibrational energy (Hartree): 0.146264
Internal energy at 0 K (Hartree): -476.23582
Internal energy at 298.15 K (Hartree): -476.226178
Enthalpy at 298.15 K (Hartree): -476.225234
Free energy at 298.15 K (Hartree): -476.270388
Heat capacity at 298.15 K (cal/mol K): 34.813
Atomization energy at 0 K (kcal/mol): -1708.019884645
Atomization energy at 298.15 K (kcal/mol): -1717.966529804
Atomization enthalpy at 298.15 K (kcal/mol): -1728.0424418171
Atomization free energy at 298.15 K (kcal/mol): -1586.322044203