Molecule SMILES: CC1CC2(C#N)C(O)C12
Rotational constants A, B, C (GHz): 3.06318, 1.23776, 1.04045
Dipole moment mu (Debye): 3.3467
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1183.298
Zero-point vibrational energy (Hartree): 0.147599
Internal energy at 0 K (Hartree): -401.936723
Internal energy at 298.15 K (Hartree): -401.928073
Enthalpy at 298.15 K (Hartree): -401.927129
Free energy at 298.15 K (Hartree): -401.969673
Heat capacity at 298.15 K (cal/mol K): 32.85
Atomization energy at 0 K (kcal/mol): -1793.685530798
Atomization energy at 298.15 K (kcal/mol): -1804.255919903
Atomization enthalpy at 298.15 K (kcal/mol): -1814.331831916
Atomization free energy at 298.15 K (kcal/mol): -1671.4844281381