Molecule SMILES: CC(C)OCC1NC1C
Rotational constants A, B, C (GHz): 3.6869, 0.77417, 0.71598
Dipole moment mu (Debye): 1.1788
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1720.7479
Zero-point vibrational energy (Hartree): 0.215354
Internal energy at 0 K (Hartree): -405.52348
Internal energy at 298.15 K (Hartree): -405.512593
Enthalpy at 298.15 K (Hartree): -405.511649
Free energy at 298.15 K (Hartree): -405.560168
Heat capacity at 298.15 K (cal/mol K): 39.68
Atomization energy at 0 K (kcal/mol): -2160.8529693691
Atomization energy at 298.15 K (kcal/mol): -2175.350937305
Atomization enthalpy at 298.15 K (kcal/mol): -2188.984825348
Atomization free energy at 298.15 K (kcal/mol): -2000.884610035