Molecule SMILES: CC(C)NC(=O)OC
Rotational constants A, B, C (GHz): 4.69946, 1.03798, 0.96626
Dipole moment mu (Debye): 2.2023
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1293.498
Zero-point vibrational energy (Hartree): 0.163554
Internal energy at 0 K (Hartree): -402.252396
Internal energy at 298.15 K (Hartree): -402.242431
Enthalpy at 298.15 K (Hartree): -402.241487
Free energy at 298.15 K (Hartree): -402.288103
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -1758.602757626
Atomization energy at 298.15 K (kcal/mol): -1769.235270122
Atomization enthalpy at 298.15 K (kcal/mol): -1779.904805649
Atomization free energy at 298.15 K (kcal/mol): -1633.63183024