Molecule SMILES: O=C1CC2C(CC12)C#N
Rotational constants A, B, C (GHz): 4.96049, 1.00902, 0.91616
Dipole moment mu (Debye): 1.7148
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1222.8724
Zero-point vibrational energy (Hartree): 0.124491
Internal energy at 0 K (Hartree): -400.75457
Internal energy at 298.15 K (Hartree): -400.746831
Enthalpy at 298.15 K (Hartree): -400.745886
Free energy at 298.15 K (Hartree): -400.78765
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1679.7255038351
Atomization energy at 298.15 K (kcal/mol): -1689.0904481511
Atomization enthalpy at 298.15 K (kcal/mol): -1697.979740645
Atomization free energy at 298.15 K (kcal/mol): -1570.9769391171