Molecule SMILES: OC12CN3C4CC1C4C23
Rotational constants A, B, C (GHz): 3.02054, 1.94436, 1.75947
Dipole moment mu (Debye): 2.3132
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 856.6854
Zero-point vibrational energy (Hartree): 0.149755
Internal energy at 0 K (Hartree): -401.855403
Internal energy at 298.15 K (Hartree): -401.848983
Enthalpy at 298.15 K (Hartree): -401.848039
Free energy at 298.15 K (Hartree): -401.885687
Heat capacity at 298.15 K (cal/mol K): 27.61
Atomization energy at 0 K (kcal/mol): -1742.656498918
Atomization energy at 298.15 K (kcal/mol): -1754.626233093
Atomization enthalpy at 298.15 K (kcal/mol): -1764.702145106
Atomization free energy at 298.15 K (kcal/mol): -1618.782457264