Molecule SMILES: CC1OC(C)C11CN1
Rotational constants A, B, C (GHz): 2.32165, 2.2944, 1.47481
Dipole moment mu (Debye): 1.7613
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 943.4646
Zero-point vibrational energy (Hartree): 0.164559
Internal energy at 0 K (Hartree): -365.025227
Internal energy at 298.15 K (Hartree): -365.016891
Enthalpy at 298.15 K (Hartree): -365.015947
Free energy at 298.15 K (Hartree): -365.057821
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1752.728018368
Atomization energy at 298.15 K (kcal/mol): -1764.383370534
Atomization enthalpy at 298.15 K (kcal/mol): -1775.052906061
Atomization free energy at 298.15 K (kcal/mol): -1626.059679137