Molecule SMILES: CCC1(OC2CC12)C#N
Rotational constants A, B, C (GHz): 2.39364, 1.55535, 1.16822
Dipole moment mu (Debye): 4.0504
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1111.1022
Zero-point vibrational energy (Hartree): 0.146493
Internal energy at 0 K (Hartree): -401.919165
Internal energy at 298.15 K (Hartree): -401.910572
Enthalpy at 298.15 K (Hartree): -401.909628
Free energy at 298.15 K (Hartree): -401.952372
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1782.6677277761
Atomization energy at 298.15 K (kcal/mol): -1793.273884894
Atomization enthalpy at 298.15 K (kcal/mol): -1803.349796907
Atomization free energy at 298.15 K (kcal/mol): -1660.6278949291