Molecule SMILES: CC(C)OCC(=O)N
Rotational constants A, B, C (GHz): 4.47368, 1.00338, 0.86214
Dipole moment mu (Debye): 3.7105
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1344.8606
Zero-point vibrational energy (Hartree): 0.162925
Internal energy at 0 K (Hartree): -402.236212
Internal energy at 298.15 K (Hartree): -402.226281
Enthalpy at 298.15 K (Hartree): -402.225337
Free energy at 298.15 K (Hartree): -402.272002
Heat capacity at 298.15 K (cal/mol K): 34.813
Atomization energy at 0 K (kcal/mol): -1748.4471519701
Atomization energy at 298.15 K (kcal/mol): -1759.100999772
Atomization enthalpy at 298.15 K (kcal/mol): -1769.7705352991
Atomization free energy at 298.15 K (kcal/mol): -1623.528307831