Molecule SMILES: CC1C2OC1(C)C21CN1
Rotational constants A, B, C (GHz): 2.8059, 1.42269, 1.25272
Dipole moment mu (Debye): 2.3526
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1116.4763
Zero-point vibrational energy (Hartree): 0.169352
Internal energy at 0 K (Hartree): -403.054775
Internal energy at 298.15 K (Hartree): -403.046029
Enthalpy at 298.15 K (Hartree): -403.045085
Free energy at 298.15 K (Hartree): -403.087551
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -1867.4216033521
Atomization energy at 298.15 K (kcal/mol): -1879.708857081
Atomization enthalpy at 298.15 K (kcal/mol): -1890.970761104
Atomization free energy at 298.15 K (kcal/mol): -1731.740352354