Molecule SMILES: OCC12CCC1C2C#N
Rotational constants A, B, C (GHz): 2.35594, 1.3628, 1.08942
Dipole moment mu (Debye): 3.7223
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1165.0405
Zero-point vibrational energy (Hartree): 0.14799
Internal energy at 0 K (Hartree): -401.930754
Internal energy at 298.15 K (Hartree): -401.922137
Enthalpy at 298.15 K (Hartree): -401.921193
Free energy at 298.15 K (Hartree): -401.96428
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1789.939929577
Atomization energy at 298.15 K (kcal/mol): -1800.5310264791
Atomization enthalpy at 298.15 K (kcal/mol): -1810.606938492
Atomization free energy at 298.15 K (kcal/mol): -1668.100272101