Molecule SMILES: OC1COC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.92602, 1.17908, 1.04632
Dipole moment mu (Debye): 4.9755
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1127.1275
Zero-point vibrational energy (Hartree): 0.124562
Internal energy at 0 K (Hartree): -437.873819
Internal energy at 298.15 K (Hartree): -437.865827
Enthalpy at 298.15 K (Hartree): -437.864883
Free energy at 298.15 K (Hartree): -437.906387
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1617.8794718131
Atomization energy at 298.15 K (kcal/mol): -1627.0850288431
Atomization enthalpy at 298.15 K (kcal/mol): -1635.974948846
Atomization free energy at 298.15 K (kcal/mol): -1508.553598815