Molecule SMILES: CC1C2OC2(C)C11CN1
Rotational constants A, B, C (GHz): 2.09402, 1.76997, 1.26568
Dipole moment mu (Debye): 2.8459
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1099.5298
Zero-point vibrational energy (Hartree): 0.169554
Internal energy at 0 K (Hartree): -403.088511
Internal energy at 298.15 K (Hartree): -403.079664
Enthalpy at 298.15 K (Hartree): -403.07872
Free energy at 298.15 K (Hartree): -403.121547
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1888.591246976
Atomization energy at 298.15 K (kcal/mol): -1900.815122296
Atomization enthalpy at 298.15 K (kcal/mol): -1912.077026319
Atomization free energy at 298.15 K (kcal/mol): -1753.0731483181