Molecule SMILES: COC1(C)C2CN2C1C
Rotational constants A, B, C (GHz): 2.19789, 1.47984, 1.40818
Dipole moment mu (Debye): 1.7225
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1126.7915
Zero-point vibrational energy (Hartree): 0.192356
Internal energy at 0 K (Hartree): -404.298572
Internal energy at 298.15 K (Hartree): -404.288857
Enthalpy at 298.15 K (Hartree): -404.287913
Free energy at 298.15 K (Hartree): -404.332571
Heat capacity at 298.15 K (cal/mol K): 36.694
Atomization energy at 0 K (kcal/mol): -2020.063795111
Atomization energy at 298.15 K (kcal/mol): -2033.5200981071
Atomization enthalpy at 298.15 K (kcal/mol): -2045.96799414
Atomization free energy at 298.15 K (kcal/mol): -1871.779025848