Molecule SMILES: OC12CN3C4C(CC14)C23
Rotational constants A, B, C (GHz): 2.74246, 2.27718, 1.67996
Dipole moment mu (Debye): 2.2961
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 850.1455
Zero-point vibrational energy (Hartree): 0.150324
Internal energy at 0 K (Hartree): -401.878761
Internal energy at 298.15 K (Hartree): -401.872426
Enthalpy at 298.15 K (Hartree): -401.871482
Free energy at 298.15 K (Hartree): -401.908967
Heat capacity at 298.15 K (cal/mol K): 27.293
Atomization energy at 0 K (kcal/mol): -1757.31385414
Atomization energy at 298.15 K (kcal/mol): -1769.33692658
Atomization enthalpy at 298.15 K (kcal/mol): -1779.412838593
Atomization free energy at 298.15 K (kcal/mol): -1633.390866784