Molecule SMILES: CCC1(C)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.90997, 1.14318, 0.96154
Dipole moment mu (Debye): 3.7225
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1294.5014
Zero-point vibrational energy (Hartree): 0.168276
Internal energy at 0 K (Hartree): -403.154686
Internal energy at 298.15 K (Hartree): -403.144477
Enthalpy at 298.15 K (Hartree): -403.143533
Free energy at 298.15 K (Hartree): -403.189483
Heat capacity at 298.15 K (cal/mol K): 37.669
Atomization energy at 0 K (kcal/mol): -1930.1166550511
Atomization energy at 298.15 K (kcal/mol): -1941.4858631131
Atomization enthalpy at 298.15 K (kcal/mol): -1952.747767136
Atomization free energy at 298.15 K (kcal/mol): -1795.7035997421