Molecule SMILES: CC12C3C4C(CN14)C23O
Rotational constants A, B, C (GHz): 2.50718, 2.05571, 1.66089
Dipole moment mu (Debye): 2.3012
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 901.7789
Zero-point vibrational energy (Hartree): 0.147928
Internal energy at 0 K (Hartree): -401.852295
Internal energy at 298.15 K (Hartree): -401.844984
Enthalpy at 298.15 K (Hartree): -401.84404
Free energy at 298.15 K (Hartree): -401.883485
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1740.7062009461
Atomization energy at 298.15 K (kcal/mol): -1752.1168246021
Atomization enthalpy at 298.15 K (kcal/mol): -1762.192736615
Atomization free energy at 298.15 K (kcal/mol): -1617.4006824461