Molecule SMILES: CC1CC(C)OC(=O)N1
Rotational constants A, B, C (GHz): 1.94292, 1.64929, 0.94546
Dipole moment mu (Debye): 5.2686
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1268.3601
Zero-point vibrational energy (Hartree): 0.171594
Internal energy at 0 K (Hartree): -440.353798
Internal energy at 298.15 K (Hartree): -440.34474
Enthalpy at 298.15 K (Hartree): -440.343796
Free energy at 298.15 K (Hartree): -440.387703
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -1918.3853742961
Atomization energy at 298.15 K (kcal/mol): -1930.476217708
Atomization enthalpy at 298.15 K (kcal/mol): -1941.738121731
Atomization free energy at 298.15 K (kcal/mol): -1783.156557287