Molecule SMILES: OCC1C2CC1C2C#N
Rotational constants A, B, C (GHz): 2.71252, 1.19913, 0.95675
Dipole moment mu (Debye): 5.0302
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1244.0696
Zero-point vibrational energy (Hartree): 0.148538
Internal energy at 0 K (Hartree): -401.900235
Internal energy at 298.15 K (Hartree): -401.891981
Enthalpy at 298.15 K (Hartree): -401.891037
Free energy at 298.15 K (Hartree): -401.933611
Heat capacity at 298.15 K (cal/mol K): 31.008
Atomization energy at 0 K (kcal/mol): -1770.7889824061
Atomization energy at 298.15 K (kcal/mol): -1781.607865075
Atomization enthalpy at 298.15 K (kcal/mol): -1791.683777088
Atomization free energy at 298.15 K (kcal/mol): -1648.85519858