Molecule SMILES: CC1OC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.55333, 1.43202, 1.28968
Dipole moment mu (Debye): 4.8405
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 946.2386
Zero-point vibrational energy (Hartree): 0.118405
Internal energy at 0 K (Hartree): -362.635534
Internal energy at 298.15 K (Hartree): -362.628269
Enthalpy at 298.15 K (Hartree): -362.627325
Free energy at 298.15 K (Hartree): -362.666901
Heat capacity at 298.15 K (cal/mol K): 27.217
Atomization energy at 0 K (kcal/mol): -1508.8773934591
Atomization energy at 298.15 K (kcal/mol): -1517.650596788
Atomization enthalpy at 298.15 K (kcal/mol): -1525.948148295
Atomization free energy at 298.15 K (kcal/mol): -1408.181024229