Molecule SMILES: CC1(C)C(OC1=O)C#N
Rotational constants A, B, C (GHz): 2.48929, 1.38588, 1.1585
Dipole moment mu (Debye): 3.9627
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2915
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1101.7424
Zero-point vibrational energy (Hartree): 0.122587
Internal energy at 0 K (Hartree): -437.927472
Internal energy at 298.15 K (Hartree): -437.91853
Enthalpy at 298.15 K (Hartree): -437.917586
Free energy at 298.15 K (Hartree): -437.961153
Heat capacity at 298.15 K (cal/mol K): 32.025
Atomization energy at 0 K (kcal/mol): -1651.5472121901
Atomization energy at 298.15 K (kcal/mol): -1660.15663567
Atomization enthalpy at 298.15 K (kcal/mol): -1669.046555673
Atomization free energy at 298.15 K (kcal/mol): -1542.9197567091