Molecule SMILES: CC1C(C)C1OCC#N
Rotational constants A, B, C (GHz): 2.82456, 1.13036, 0.93857
Dipole moment mu (Debye): 2.9615
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1310.9575
Zero-point vibrational energy (Hartree): 0.169055
Internal energy at 0 K (Hartree): -403.1363
Internal energy at 298.15 K (Hartree): -403.126249
Enthalpy at 298.15 K (Hartree): -403.125305
Free energy at 298.15 K (Hartree): -403.171812
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1918.5792745771
Atomization energy at 298.15 K (kcal/mol): -1930.047629061
Atomization enthalpy at 298.15 K (kcal/mol): -1941.309533084
Atomization free energy at 298.15 K (kcal/mol): -1784.614888203