Molecule SMILES: COC12CC1C1C2N1C
Rotational constants A, B, C (GHz): 3.39355, 1.18893, 1.04304
Dipole moment mu (Debye): 1.0061
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1238.28
Zero-point vibrational energy (Hartree): 0.168889
Internal energy at 0 K (Hartree): -403.039005
Internal energy at 298.15 K (Hartree): -403.030226
Enthalpy at 298.15 K (Hartree): -403.029282
Free energy at 298.15 K (Hartree): -403.072177
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1857.525786422
Atomization energy at 298.15 K (kcal/mol): -1869.7923323541
Atomization enthalpy at 298.15 K (kcal/mol): -1881.054236377
Atomization free energy at 298.15 K (kcal/mol): -1722.0930289881