Molecule SMILES: CC12C3C4OC(CN13)C24
Rotational constants A, B, C (GHz): 3.37311, 1.77983, 1.61454
Dipole moment mu (Debye): 1.9798
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 900.4107
Zero-point vibrational energy (Hartree): 0.149639
Internal energy at 0 K (Hartree): -401.891788
Internal energy at 298.15 K (Hartree): -401.885212
Enthalpy at 298.15 K (Hartree): -401.884268
Free energy at 298.15 K (Hartree): -401.922355
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1765.4884138831
Atomization energy at 298.15 K (kcal/mol): -1777.3602566541
Atomization enthalpy at 298.15 K (kcal/mol): -1787.436168667
Atomization free energy at 298.15 K (kcal/mol): -1641.791957276