Molecule SMILES: CCC1(CC(C)O1)C#N
Rotational constants A, B, C (GHz): 2.39384, 1.27493, 1.00155
Dipole moment mu (Debye): 4.2582
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1283.5266
Zero-point vibrational energy (Hartree): 0.169182
Internal energy at 0 K (Hartree): -403.159921
Internal energy at 298.15 K (Hartree): -403.150178
Enthalpy at 298.15 K (Hartree): -403.149234
Free energy at 298.15 K (Hartree): -403.194773
Heat capacity at 298.15 K (cal/mol K): 35.509
Atomization energy at 0 K (kcal/mol): -1933.4016646661
Atomization energy at 298.15 K (kcal/mol): -1945.0632919221
Atomization enthalpy at 298.15 K (kcal/mol): -1956.325195945
Atomization free energy at 298.15 K (kcal/mol): -1799.0231223521