Molecule SMILES: CC(C)OC(=O)N
Rotational constants A, B, C (GHz): 4.87307, 1.71279, 1.48636
Dipole moment mu (Debye): 2.2997
Isotropic polarizability alpha (Bohr^3): 57.6
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 869.2448
Zero-point vibrational energy (Hartree): 0.135443
Internal energy at 0 K (Hartree): -362.972786
Internal energy at 298.15 K (Hartree): -362.964484
Enthalpy at 298.15 K (Hartree): -362.96354
Free energy at 298.15 K (Hartree): -363.005362
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1487.335636998
Atomization energy at 298.15 K (kcal/mol): -1496.34541122
Atomization enthalpy at 298.15 K (kcal/mol): -1505.236586241
Atomization free energy at 298.15 K (kcal/mol): -1382.89805911