Molecule SMILES: COC1CC2(C1)NC2C
Rotational constants A, B, C (GHz): 4.07883, 0.84252, 0.78382
Dipole moment mu (Debye): 0.4782
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1560.6624
Zero-point vibrational energy (Hartree): 0.192836
Internal energy at 0 K (Hartree): -404.30549
Internal energy at 298.15 K (Hartree): -404.295754
Enthalpy at 298.15 K (Hartree): -404.29481
Free energy at 298.15 K (Hartree): -404.340472
Heat capacity at 298.15 K (cal/mol K): 36.132
Atomization energy at 0 K (kcal/mol): -2024.4049023731
Atomization energy at 298.15 K (kcal/mol): -2037.8480276801
Atomization enthalpy at 298.15 K (kcal/mol): -2050.295923713
Atomization free energy at 298.15 K (kcal/mol): -1876.7369744571