Molecule SMILES: CC(C)(C)OC(=O)CN
Rotational constants A, B, C (GHz): 3.22952, 0.90676, 0.84951
Dipole moment mu (Debye): 1.9822
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1503.8521
Zero-point vibrational energy (Hartree): 0.190904
Internal energy at 0 K (Hartree): -441.5292
Internal energy at 298.15 K (Hartree): -441.517918
Enthalpy at 298.15 K (Hartree): -441.516973
Free energy at 298.15 K (Hartree): -441.566103
Heat capacity at 298.15 K (cal/mol K): 40.435
Atomization energy at 0 K (kcal/mol): -2028.1090880001
Atomization energy at 298.15 K (kcal/mol): -2040.581456884
Atomization enthalpy at 298.15 K (kcal/mol): -2053.0287254081
Atomization free energy at 298.15 K (kcal/mol): -1881.390581201