Molecule SMILES: CCC1CC(O)(C1)C#N
Rotational constants A, B, C (GHz): 3.17406, 0.92091, 0.84281
Dipole moment mu (Debye): 3.3246
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1455.4159
Zero-point vibrational energy (Hartree): 0.169549
Internal energy at 0 K (Hartree): -403.157455
Internal energy at 298.15 K (Hartree): -403.14777
Enthalpy at 298.15 K (Hartree): -403.146826
Free energy at 298.15 K (Hartree): -403.192231
Heat capacity at 298.15 K (cal/mol K): 35.801
Atomization energy at 0 K (kcal/mol): -1931.8542274721
Atomization energy at 298.15 K (kcal/mol): -1943.55225025
Atomization enthalpy at 298.15 K (kcal/mol): -1954.814154273
Atomization free energy at 298.15 K (kcal/mol): -1797.4279944741