Molecule SMILES: CC1CC(C1)OCC#N
Rotational constants A, B, C (GHz): 3.37098, 0.91141, 0.77805
Dipole moment mu (Debye): 3.1583
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1494.315
Zero-point vibrational energy (Hartree): 0.169985
Internal energy at 0 K (Hartree): -403.142602
Internal energy at 298.15 K (Hartree): -403.133157
Enthalpy at 298.15 K (Hartree): -403.132213
Free energy at 298.15 K (Hartree): -403.177888
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1922.5338362951
Atomization energy at 298.15 K (kcal/mol): -1934.3824612331
Atomization enthalpy at 298.15 K (kcal/mol): -1945.644365256
Atomization free energy at 298.15 K (kcal/mol): -1788.4276328871