Molecule SMILES: CCC1CC(CO1)C#N
Rotational constants A, B, C (GHz): 4.85298, 0.82683, 0.75379
Dipole moment mu (Debye): 3.3646
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1526.7652
Zero-point vibrational energy (Hartree): 0.171795
Internal energy at 0 K (Hartree): -403.179271
Internal energy at 298.15 K (Hartree): -403.170113
Enthalpy at 298.15 K (Hartree): -403.169169
Free energy at 298.15 K (Hartree): -403.21431
Heat capacity at 298.15 K (cal/mol K): 33.28
Atomization energy at 0 K (kcal/mol): -1945.5439638161
Atomization energy at 298.15 K (kcal/mol): -1957.5726838371
Atomization enthalpy at 298.15 K (kcal/mol): -1968.83458786
Atomization free energy at 298.15 K (kcal/mol): -1811.2827656851