Molecule SMILES: COC(C)C1(C)CN1
Rotational constants A, B, C (GHz): 3.16003, 1.39076, 1.31542
Dipole moment mu (Debye): 2.1476
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1089.9849
Zero-point vibrational energy (Hartree): 0.1868
Internal energy at 0 K (Hartree): -366.230773
Internal energy at 298.15 K (Hartree): -366.221145
Enthalpy at 298.15 K (Hartree): -366.2202
Free energy at 298.15 K (Hartree): -366.265007
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1881.3673633681
Atomization energy at 298.15 K (kcal/mol): -1893.989079394
Atomization enthalpy at 298.15 K (kcal/mol): -1905.843979422
Atomization free energy at 298.15 K (kcal/mol): -1742.357177125