Molecule SMILES: CC1(C#N)C2CC1OC2
Rotational constants A, B, C (GHz): 2.52114, 1.83098, 1.35511
Dipole moment mu (Debye): 4.7123
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 987.534
Zero-point vibrational energy (Hartree): 0.148887
Internal energy at 0 K (Hartree): -401.93914
Internal energy at 298.15 K (Hartree): -401.931399
Enthalpy at 298.15 K (Hartree): -401.930454
Free energy at 298.15 K (Hartree): -401.971053
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1795.202220051
Atomization energy at 298.15 K (kcal/mol): -1806.3430148371
Atomization enthalpy at 298.15 K (kcal/mol): -1816.418299341
Atomization free energy at 298.15 K (kcal/mol): -1672.350390558