Molecule SMILES: COC(C)(C)C1NC1C
Rotational constants A, B, C (GHz): 2.49888, 1.14091, 1.0037
Dipole moment mu (Debye): 0.598
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1366.486
Zero-point vibrational energy (Hartree): 0.214891
Internal energy at 0 K (Hartree): -405.515768
Internal energy at 298.15 K (Hartree): -405.504813
Enthalpy at 298.15 K (Hartree): -405.503869
Free energy at 298.15 K (Hartree): -405.551796
Heat capacity at 298.15 K (cal/mol K): 40.67
Atomization energy at 0 K (kcal/mol): -2156.013619961
Atomization energy at 298.15 K (kcal/mol): -2170.4689172851
Atomization enthalpy at 298.15 K (kcal/mol): -2184.102805328
Atomization free energy at 298.15 K (kcal/mol): -1995.6311046871