Molecule SMILES: CC12C3N4C1CC4C23O
Rotational constants A, B, C (GHz): 2.55797, 1.98812, 1.62347
Dipole moment mu (Debye): 1.1165
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 913.5091
Zero-point vibrational energy (Hartree): 0.148095
Internal energy at 0 K (Hartree): -401.857013
Internal energy at 298.15 K (Hartree): -401.849674
Enthalpy at 298.15 K (Hartree): -401.84873
Free energy at 298.15 K (Hartree): -401.888264
Heat capacity at 298.15 K (cal/mol K): 29.818
Atomization energy at 0 K (kcal/mol): -1743.666788408
Atomization energy at 298.15 K (kcal/mol): -1755.0598418121
Atomization enthalpy at 298.15 K (kcal/mol): -1765.135753825
Atomization free energy at 298.15 K (kcal/mol): -1620.399547957