Molecule SMILES: COC1CC2N(C)C12C
Rotational constants A, B, C (GHz): 2.26825, 1.35728, 1.21022
Dipole moment mu (Debye): 1.7903
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1213.9581
Zero-point vibrational energy (Hartree): 0.192178
Internal energy at 0 K (Hartree): -404.295224
Internal energy at 298.15 K (Hartree): -404.285314
Enthalpy at 298.15 K (Hartree): -404.28437
Free energy at 298.15 K (Hartree): -404.329714
Heat capacity at 298.15 K (cal/mol K): 36.62
Atomization energy at 0 K (kcal/mol): -2017.9628949791
Atomization energy at 298.15 K (kcal/mol): -2031.29683372
Atomization enthalpy at 298.15 K (kcal/mol): -2043.744729753
Atomization free energy at 298.15 K (kcal/mol): -1869.986232635