Molecule SMILES: OC12CN3C(C13)C21CC1
Rotational constants A, B, C (GHz): 2.6547, 1.85703, 1.47376
Dipole moment mu (Debye): 2.3682
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 947.5783
Zero-point vibrational energy (Hartree): 0.147902
Internal energy at 0 K (Hartree): -401.857909
Internal energy at 298.15 K (Hartree): -401.850596
Enthalpy at 298.15 K (Hartree): -401.849652
Free energy at 298.15 K (Hartree): -401.889142
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1744.229036472
Atomization energy at 298.15 K (kcal/mol): -1755.63840511
Atomization enthalpy at 298.15 K (kcal/mol): -1765.714317123
Atomization free energy at 298.15 K (kcal/mol): -1620.950500859