Molecule SMILES: COC1(C)C2CC1N2C
Rotational constants A, B, C (GHz): 3.39904, 1.24523, 1.07902
Dipole moment mu (Debye): 0.9946
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1228.3529
Zero-point vibrational energy (Hartree): 0.192153
Internal energy at 0 K (Hartree): -404.257516
Internal energy at 298.15 K (Hartree): -404.248032
Enthalpy at 298.15 K (Hartree): -404.247088
Free energy at 298.15 K (Hartree): -404.291486
Heat capacity at 298.15 K (cal/mol K): 36.215
Atomization energy at 0 K (kcal/mol): -1994.3007856071
Atomization energy at 298.15 K (kcal/mol): -2007.9020431821
Atomization enthalpy at 298.15 K (kcal/mol): -2020.349939215
Atomization free energy at 298.15 K (kcal/mol): -1845.997818583