Molecule SMILES: CC1CC2COC12C#N
Rotational constants A, B, C (GHz): 2.20529, 1.6388, 1.28892
Dipole moment mu (Debye): 4.5307
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1068.0642
Zero-point vibrational energy (Hartree): 0.147802
Internal energy at 0 K (Hartree): -401.931877
Internal energy at 298.15 K (Hartree): -401.923616
Enthalpy at 298.15 K (Hartree): -401.922672
Free energy at 298.15 K (Hartree): -401.964773
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1790.6446221841
Atomization energy at 298.15 K (kcal/mol): -1801.45911229
Atomization enthalpy at 298.15 K (kcal/mol): -1811.535024303
Atomization free energy at 298.15 K (kcal/mol): -1668.409634038