Molecule SMILES: CC1C2CC1(C2)OC=N
Rotational constants A, B, C (GHz): 2.83894, 1.21792, 1.02022
Dipole moment mu (Debye): 3.5547
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1245.1419
Zero-point vibrational energy (Hartree): 0.170827
Internal energy at 0 K (Hartree): -403.099476
Internal energy at 298.15 K (Hartree): -403.09074
Enthalpy at 298.15 K (Hartree): -403.089796
Free energy at 298.15 K (Hartree): -403.133796
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1895.471883161
Atomization energy at 298.15 K (kcal/mol): -1907.7654119801
Atomization enthalpy at 298.15 K (kcal/mol): -1919.027316003
Atomization free energy at 298.15 K (kcal/mol): -1760.7595060591