Molecule SMILES: OCC1CC2CC12C#N
Rotational constants A, B, C (GHz): 2.62014, 1.1995, 0.96421
Dipole moment mu (Debye): 4.2495
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1245.5878
Zero-point vibrational energy (Hartree): 0.147954
Internal energy at 0 K (Hartree): -401.930403
Internal energy at 298.15 K (Hartree): -401.921749
Enthalpy at 298.15 K (Hartree): -401.920805
Free energy at 298.15 K (Hartree): -401.963956
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1789.7196739181
Atomization energy at 298.15 K (kcal/mol): -1800.287552987
Atomization enthalpy at 298.15 K (kcal/mol): -1810.363465
Atomization free energy at 298.15 K (kcal/mol): -1667.896959185