Molecule SMILES: CC1(CC1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.56703, 1.70146, 1.27543
Dipole moment mu (Debye): 4.1643
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 938.2275
Zero-point vibrational energy (Hartree): 0.117399
Internal energy at 0 K (Hartree): -362.677855
Internal energy at 298.15 K (Hartree): -362.669734
Enthalpy at 298.15 K (Hartree): -362.66879
Free energy at 298.15 K (Hartree): -362.710695
Heat capacity at 298.15 K (cal/mol K): 29.108
Atomization energy at 0 K (kcal/mol): -1535.4342018481
Atomization energy at 298.15 K (kcal/mol): -1543.6702574731
Atomization enthalpy at 298.15 K (kcal/mol): -1551.96780898
Atomization free energy at 298.15 K (kcal/mol): -1435.662153375