Molecule SMILES: CC1(O)CC2CC12C#N
Rotational constants A, B, C (GHz): 2.24609, 1.6343, 1.28443
Dipole moment mu (Debye): 3.8676
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1059.7456
Zero-point vibrational energy (Hartree): 0.146668
Internal energy at 0 K (Hartree): -401.942152
Internal energy at 298.15 K (Hartree): -401.933487
Enthalpy at 298.15 K (Hartree): -401.932543
Free energy at 298.15 K (Hartree): -401.974995
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1797.0922771591
Atomization energy at 298.15 K (kcal/mol): -1807.6532536291
Atomization enthalpy at 298.15 K (kcal/mol): -1817.729165642
Atomization free energy at 298.15 K (kcal/mol): -1674.824031036