Molecule SMILES: OC12CCC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.35858, 1.51191, 1.46463
Dipole moment mu (Debye): 4.8697
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 998.7961
Zero-point vibrational energy (Hartree): 0.123643
Internal energy at 0 K (Hartree): -437.860465
Internal energy at 298.15 K (Hartree): -437.852377
Enthalpy at 298.15 K (Hartree): -437.851433
Free energy at 298.15 K (Hartree): -437.893236
Heat capacity at 298.15 K (cal/mol K): 30.413
Atomization energy at 0 K (kcal/mol): -1609.499716627
Atomization energy at 298.15 K (kcal/mol): -1618.6450327931
Atomization enthalpy at 298.15 K (kcal/mol): -1627.534952796
Atomization free energy at 298.15 K (kcal/mol): -1500.3012279561