Molecule SMILES: C1CC11C2OCC3C2N13
Rotational constants A, B, C (GHz): 3.17448, 1.74859, 1.55595
Dipole moment mu (Debye): 0.4713
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 920.608
Zero-point vibrational energy (Hartree): 0.149492
Internal energy at 0 K (Hartree): -401.880558
Internal energy at 298.15 K (Hartree): -401.873831
Enthalpy at 298.15 K (Hartree): -401.872887
Free energy at 298.15 K (Hartree): -401.911393
Heat capacity at 298.15 K (cal/mol K): 27.838
Atomization energy at 0 K (kcal/mol): -1758.4414878131
Atomization energy at 298.15 K (kcal/mol): -1770.218576725
Atomization enthalpy at 298.15 K (kcal/mol): -1780.294488738
Atomization free energy at 298.15 K (kcal/mol): -1634.913203618