Molecule SMILES: CC1(C)COC(=O)C1N
Rotational constants A, B, C (GHz): 2.36078, 1.54528, 1.19545
Dipole moment mu (Debye): 3.2016
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1116.9848
Zero-point vibrational energy (Hartree): 0.171118
Internal energy at 0 K (Hartree): -440.333441
Internal energy at 298.15 K (Hartree): -440.324145
Enthalpy at 298.15 K (Hartree): -440.323201
Free energy at 298.15 K (Hartree): -440.366926
Heat capacity at 298.15 K (cal/mol K): 35.208
Atomization energy at 0 K (kcal/mol): -1905.6111735831
Atomization energy at 298.15 K (kcal/mol): -1917.552669853
Atomization enthalpy at 298.15 K (kcal/mol): -1928.814573876
Atomization free energy at 298.15 K (kcal/mol): -1770.118802794