Molecule SMILES: CCC1(COCO1)C#N
Rotational constants A, B, C (GHz): 2.26676, 1.45761, 1.16796
Dipole moment mu (Debye): 2.9507
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1134.0008
Zero-point vibrational energy (Hartree): 0.147357
Internal energy at 0 K (Hartree): -439.098181
Internal energy at 298.15 K (Hartree): -439.089264
Enthalpy at 298.15 K (Hartree): -439.08832
Free energy at 298.15 K (Hartree): -439.132417
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1758.3260261571
Atomization energy at 298.15 K (kcal/mol): -1768.72824285
Atomization enthalpy at 298.15 K (kcal/mol): -1778.8041548631
Atomization free energy at 298.15 K (kcal/mol): -1636.675876399