Molecule SMILES: CC1COC1C1(C)CN1
Rotational constants A, B, C (GHz): 2.46353, 1.44425, 1.16326
Dipole moment mu (Debye): 2.0869
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1177.9849
Zero-point vibrational energy (Hartree): 0.19395
Internal energy at 0 K (Hartree): -404.309899
Internal energy at 298.15 K (Hartree): -404.30041
Enthalpy at 298.15 K (Hartree): -404.299466
Free energy at 298.15 K (Hartree): -404.344273
Heat capacity at 298.15 K (cal/mol K): 35.526
Atomization energy at 0 K (kcal/mol): -2027.171589554
Atomization energy at 298.15 K (kcal/mol): -2040.769709584
Atomization enthalpy at 298.15 K (kcal/mol): -2053.217605617
Atomization free energy at 298.15 K (kcal/mol): -1879.122136166