Molecule SMILES: OC1C2C3C2C2(CN2)C13
Rotational constants A, B, C (GHz): 2.72322, 1.88713, 1.40673
Dipole moment mu (Debye): 3.0816
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 950.358
Zero-point vibrational energy (Hartree): 0.149515
Internal energy at 0 K (Hartree): -401.865346
Internal energy at 298.15 K (Hartree): -401.858381
Enthalpy at 298.15 K (Hartree): -401.857436
Free energy at 298.15 K (Hartree): -401.896342
Heat capacity at 298.15 K (cal/mol K): 29.135
Atomization energy at 0 K (kcal/mol): -1748.8958209051
Atomization energy at 298.15 K (kcal/mol): -1760.523562675
Atomization enthalpy at 298.15 K (kcal/mol): -1770.598847179
Atomization free energy at 298.15 K (kcal/mol): -1625.4685656591