Molecule SMILES: CC1(OC2CC12O)C#N
Rotational constants A, B, C (GHz): 2.46699, 1.58397, 1.35503
Dipole moment mu (Debye): 5.1398
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1006.9287
Zero-point vibrational energy (Hartree): 0.121898
Internal energy at 0 K (Hartree): -437.845254
Internal energy at 298.15 K (Hartree): -437.836699
Enthalpy at 298.15 K (Hartree): -437.835755
Free energy at 298.15 K (Hartree): -437.877968
Heat capacity at 298.15 K (cal/mol K): 32.303
Atomization energy at 0 K (kcal/mol): -1599.9546772281
Atomization energy at 298.15 K (kcal/mol): -1608.8069466911
Atomization enthalpy at 298.15 K (kcal/mol): -1617.696866694
Atomization free energy at 298.15 K (kcal/mol): -1490.7204205441