Molecule SMILES: CC12CCC1OC2=N
Rotational constants A, B, C (GHz): 2.92594, 2.26102, 1.70816
Dipole moment mu (Debye): 2.6264
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 834.5251
Zero-point vibrational energy (Hartree): 0.142672
Internal energy at 0 K (Hartree): -363.855319
Internal energy at 298.15 K (Hartree): -363.847996
Enthalpy at 298.15 K (Hartree): -363.847052
Free energy at 298.15 K (Hartree): -363.886693
Heat capacity at 298.15 K (cal/mol K): 27.976
Atomization energy at 0 K (kcal/mol): -1646.4518391101
Atomization energy at 298.15 K (kcal/mol): -1656.9657524051
Atomization enthalpy at 298.15 K (kcal/mol): -1666.449295922
Atomization free energy at 298.15 K (kcal/mol): -1532.388900671