Molecule SMILES: COC1CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.66794, 0.94199, 0.85856
Dipole moment mu (Debye): 1.9039
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1398.2829
Zero-point vibrational energy (Hartree): 0.171287
Internal energy at 0 K (Hartree): -403.118894
Internal energy at 298.15 K (Hartree): -403.1102
Enthalpy at 298.15 K (Hartree): -403.109256
Free energy at 298.15 K (Hartree): -403.152691
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1907.6568529231
Atomization energy at 298.15 K (kcal/mol): -1919.9767371201
Atomization enthalpy at 298.15 K (kcal/mol): -1931.238641143
Atomization free energy at 298.15 K (kcal/mol): -1772.6162886141