Molecule SMILES: CC1CC1(O)C#N
Rotational constants A, B, C (GHz): 4.85136, 1.92052, 1.75223
Dipole moment mu (Debye): 3.7435
Isotropic polarizability alpha (Bohr^3): 58.97
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 758.3224
Zero-point vibrational energy (Hartree): 0.112242
Internal energy at 0 K (Hartree): -324.57519
Internal energy at 298.15 K (Hartree): -324.567803
Enthalpy at 298.15 K (Hartree): -324.566859
Free energy at 298.15 K (Hartree): -324.606239
Heat capacity at 298.15 K (cal/mol K): 26.819
Atomization energy at 0 K (kcal/mol): -1374.8590413111
Atomization energy at 298.15 K (kcal/mol): -1382.6665082891
Atomization enthalpy at 298.15 K (kcal/mol): -1390.3716913
Atomization free energy at 298.15 K (kcal/mol): -1283.0902426241