Molecule SMILES: OCC1=CC2(CN2)CC1
Rotational constants A, B, C (GHz): 3.23773, 1.05401, 0.85961
Dipole moment mu (Debye): 2.5284
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1375.0447
Zero-point vibrational energy (Hartree): 0.171512
Internal energy at 0 K (Hartree): -403.13113
Internal energy at 298.15 K (Hartree): -403.12221
Enthalpy at 298.15 K (Hartree): -403.121266
Free energy at 298.15 K (Hartree): -403.165162
Heat capacity at 298.15 K (cal/mol K): 33.44
Atomization energy at 0 K (kcal/mol): -1915.3350530471
Atomization energy at 298.15 K (kcal/mol): -1927.51312021
Atomization enthalpy at 298.15 K (kcal/mol): -1938.775024233
Atomization free energy at 298.15 K (kcal/mol): -1780.4419533531