Molecule SMILES: CC1C2CC(OC=N)C12
Rotational constants A, B, C (GHz): 3.26293, 1.04847, 0.92138
Dipole moment mu (Debye): 3.3821
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1338.1425
Zero-point vibrational energy (Hartree): 0.170768
Internal energy at 0 K (Hartree): -403.116788
Internal energy at 298.15 K (Hartree): -403.10784
Enthalpy at 298.15 K (Hartree): -403.106896
Free energy at 298.15 K (Hartree): -403.151276
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1906.3353189691
Atomization energy at 298.15 K (kcal/mol): -1918.4958158801
Atomization enthalpy at 298.15 K (kcal/mol): -1929.757719903
Atomization free energy at 298.15 K (kcal/mol): -1771.7283633791