Molecule SMILES: CCC1(OCC1C)C#N
Rotational constants A, B, C (GHz): 2.01963, 1.3856, 1.19638
Dipole moment mu (Debye): 4.3908
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1205.1055
Zero-point vibrational energy (Hartree): 0.169472
Internal energy at 0 K (Hartree): -403.152374
Internal energy at 298.15 K (Hartree): -403.142558
Enthalpy at 298.15 K (Hartree): -403.141613
Free energy at 298.15 K (Hartree): -403.18751
Heat capacity at 298.15 K (cal/mol K): 35.397
Atomization energy at 0 K (kcal/mol): -1928.6658542431
Atomization energy at 298.15 K (kcal/mol): -1940.281673342
Atomization enthalpy at 298.15 K (kcal/mol): -1951.542949856
Atomization free energy at 298.15 K (kcal/mol): -1794.465524485