Molecule SMILES: CC1(C)CC1OCC#N
Rotational constants A, B, C (GHz): 3.38701, 0.90382, 0.87152
Dipole moment mu (Debye): 3.1966
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1435.0911
Zero-point vibrational energy (Hartree): 0.168457
Internal energy at 0 K (Hartree): -403.140542
Internal energy at 298.15 K (Hartree): -403.130535
Enthalpy at 298.15 K (Hartree): -403.129591
Free energy at 298.15 K (Hartree): -403.175998
Heat capacity at 298.15 K (cal/mol K): 36.247
Atomization energy at 0 K (kcal/mol): -1921.241167755
Atomization energy at 298.15 K (kcal/mol): -1932.7371326351
Atomization enthalpy at 298.15 K (kcal/mol): -1943.999036658
Atomization free energy at 298.15 K (kcal/mol): -1787.2416408771