Molecule SMILES: COC=NC1CC2CC12
Rotational constants A, B, C (GHz): 4.03042, 0.87641, 0.786
Dipole moment mu (Debye): 2.8726
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1505.7762
Zero-point vibrational energy (Hartree): 0.17038
Internal energy at 0 K (Hartree): -403.106962
Internal energy at 298.15 K (Hartree): -403.097861
Enthalpy at 298.15 K (Hartree): -403.096917
Free energy at 298.15 K (Hartree): -403.141839
Heat capacity at 298.15 K (cal/mol K): 33.028
Atomization energy at 0 K (kcal/mol): -1900.169415535
Atomization energy at 298.15 K (kcal/mol): -1912.233903569
Atomization enthalpy at 298.15 K (kcal/mol): -1923.495807592
Atomization free energy at 298.15 K (kcal/mol): -1765.806560946