Molecule SMILES: CC1(C)C(O)CC1C#N
Rotational constants A, B, C (GHz): 2.44844, 1.26262, 1.09468
Dipole moment mu (Debye): 4.7749
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1204.2437
Zero-point vibrational energy (Hartree): 0.169259
Internal energy at 0 K (Hartree): -403.161702
Internal energy at 298.15 K (Hartree): -403.151914
Enthalpy at 298.15 K (Hartree): -403.15097
Free energy at 298.15 K (Hartree): -403.195847
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -1934.5192581951
Atomization energy at 298.15 K (kcal/mol): -1946.152647546
Atomization enthalpy at 298.15 K (kcal/mol): -1957.414551569
Atomization free energy at 298.15 K (kcal/mol): -1799.697067018