Molecule SMILES: CC(C)OC1CNC1=O
Rotational constants A, B, C (GHz): 2.99512, 1.08633, 0.83822
Dipole moment mu (Debye): 2.8891
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1397.272
Zero-point vibrational energy (Hartree): 0.169284
Internal energy at 0 K (Hartree): -440.303193
Internal energy at 298.15 K (Hartree): -440.293439
Enthalpy at 298.15 K (Hartree): -440.292495
Free energy at 298.15 K (Hartree): -440.338369
Heat capacity at 298.15 K (cal/mol K): 35.334
Atomization energy at 0 K (kcal/mol): -1886.6302813511
Atomization energy at 298.15 K (kcal/mol): -1898.284378499
Atomization enthalpy at 298.15 K (kcal/mol): -1909.546282522
Atomization free energy at 298.15 K (kcal/mol): -1752.199028281