Molecule SMILES: CC12C3OC(C13)C21CN1
Rotational constants A, B, C (GHz): 2.51307, 1.94399, 1.39834
Dipole moment mu (Debye): 2.4581
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 969.6325
Zero-point vibrational energy (Hartree): 0.14758
Internal energy at 0 K (Hartree): -401.844836
Internal energy at 298.15 K (Hartree): -401.837325
Enthalpy at 298.15 K (Hartree): -401.836381
Free energy at 298.15 K (Hartree): -401.876428
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1736.0256113151
Atomization energy at 298.15 K (kcal/mol): -1747.3107331711
Atomization enthalpy at 298.15 K (kcal/mol): -1757.386645184
Atomization free energy at 298.15 K (kcal/mol): -1612.972351433