Molecule SMILES: CC(C)COC(=O)CN
Rotational constants A, B, C (GHz): 4.27224, 0.66649, 0.60692
Dipole moment mu (Debye): 1.9446
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1906.3667
Zero-point vibrational energy (Hartree): 0.192002
Internal energy at 0 K (Hartree): -441.524444
Internal energy at 298.15 K (Hartree): -441.513107
Enthalpy at 298.15 K (Hartree): -441.512163
Free energy at 298.15 K (Hartree): -441.562833
Heat capacity at 298.15 K (cal/mol K): 39.145
Atomization energy at 0 K (kcal/mol): -2025.1246551961
Atomization energy at 298.15 K (kcal/mol): -2037.562511085
Atomization enthalpy at 298.15 K (kcal/mol): -2050.010407118
Atomization free energy at 298.15 K (kcal/mol): -1879.338626771