Molecule SMILES: C1CC1(CO)C(=O)C#N
Rotational constants A, B, C (GHz): 2.14399, 1.63983, 1.05021
Dipole moment mu (Debye): 3.2492
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1119.5909
Zero-point vibrational energy (Hartree): 0.122528
Internal energy at 0 K (Hartree): -437.887491
Internal energy at 298.15 K (Hartree): -437.878324
Enthalpy at 298.15 K (Hartree): -437.87738
Free energy at 298.15 K (Hartree): -437.921947
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1626.4587748611
Atomization energy at 298.15 K (kcal/mol): -1634.9270088161
Atomization enthalpy at 298.15 K (kcal/mol): -1643.816928819
Atomization free energy at 298.15 K (kcal/mol): -1518.317638855