Molecule SMILES: OCC(CC1CC1)C#N
Rotational constants A, B, C (GHz): 2.90692, 0.86088, 0.73591
Dipole moment mu (Debye): 3.224
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1579.7757
Zero-point vibrational energy (Hartree): 0.170449
Internal energy at 0 K (Hartree): -403.14785
Internal energy at 298.15 K (Hartree): -403.138049
Enthalpy at 298.15 K (Hartree): -403.137105
Free energy at 298.15 K (Hartree): -403.183426
Heat capacity at 298.15 K (cal/mol K): 35.282
Atomization energy at 0 K (kcal/mol): -1925.8270035271
Atomization energy at 298.15 K (kcal/mol): -1937.4522352611
Atomization enthalpy at 298.15 K (kcal/mol): -1948.714139284
Atomization free energy at 298.15 K (kcal/mol): -1791.902777729