Molecule SMILES: C1CC1(CC=O)C#N
Rotational constants A, B, C (GHz): 2.97944, 1.53503, 1.16565
Dipole moment mu (Debye): 3.4615
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1016.0809
Zero-point vibrational energy (Hartree): 0.11738
Internal energy at 0 K (Hartree): -362.672022
Internal energy at 298.15 K (Hartree): -362.663888
Enthalpy at 298.15 K (Hartree): -362.662944
Free energy at 298.15 K (Hartree): -362.705563
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1531.7739418511
Atomization energy at 298.15 K (kcal/mol): -1540.0018398591
Atomization enthalpy at 298.15 K (kcal/mol): -1548.299391366
Atomization free energy at 298.15 K (kcal/mol): -1432.4417771871