Molecule SMILES: C1CC1C(=O)C#N
Rotational constants A, B, C (GHz): 6.37932, 1.73642, 1.52659
Dipole moment mu (Debye): 4.1845
Isotropic polarizability alpha (Bohr^3): 57.26
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 778.0779
Zero-point vibrational energy (Hartree): 0.089699
Internal energy at 0 K (Hartree): -323.386306
Internal energy at 298.15 K (Hartree): -323.379583
Enthalpy at 298.15 K (Hartree): -323.378639
Free energy at 298.15 K (Hartree): -323.417599
Heat capacity at 298.15 K (cal/mol K): 23.19
Atomization energy at 0 K (kcal/mol): -1256.675251269
Atomization energy at 298.15 K (kcal/mol): -1263.122278735
Atomization enthalpy at 298.15 K (kcal/mol): -1269.641469736
Atomization free energy at 298.15 K (kcal/mol): -1178.43052655