Molecule SMILES: CN1CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.82627, 1.91025, 1.68482
Dipole moment mu (Debye): 1.9947
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 808.6043
Zero-point vibrational energy (Hartree): 0.143469
Internal energy at 0 K (Hartree): -363.781466
Internal energy at 298.15 K (Hartree): -363.775119
Enthalpy at 298.15 K (Hartree): -363.774175
Free energy at 298.15 K (Hartree): -363.811713
Heat capacity at 298.15 K (cal/mol K): 25.498
Atomization energy at 0 K (kcal/mol): -1600.108416933
Atomization energy at 298.15 K (kcal/mol): -1611.2347790121
Atomization enthalpy at 298.15 K (kcal/mol): -1620.718322529
Atomization free energy at 298.15 K (kcal/mol): -1485.338275851