Molecule SMILES: COC(C(C)C)C1CN1
Rotational constants A, B, C (GHz): 1.85683, 1.43734, 0.87207
Dipole moment mu (Debye): 1.5589
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1415.1821
Zero-point vibrational energy (Hartree): 0.215743
Internal energy at 0 K (Hartree): -405.514378
Internal energy at 298.15 K (Hartree): -405.503665
Enthalpy at 298.15 K (Hartree): -405.502721
Free energy at 298.15 K (Hartree): -405.550007
Heat capacity at 298.15 K (cal/mol K): 39.444
Atomization energy at 0 K (kcal/mol): -2155.1413824511
Atomization energy at 298.15 K (kcal/mol): -2169.7485369531
Atomization enthalpy at 298.15 K (kcal/mol): -2183.382424996
Atomization free energy at 298.15 K (kcal/mol): -1994.508491086