Molecule SMILES: OC1CCC11COC1=N
Rotational constants A, B, C (GHz): 2.54919, 1.37665, 1.25945
Dipole moment mu (Debye): 2.6163
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1093.3371
Zero-point vibrational energy (Hartree): 0.147721
Internal energy at 0 K (Hartree): -439.068105
Internal energy at 298.15 K (Hartree): -439.059615
Enthalpy at 298.15 K (Hartree): -439.058671
Free energy at 298.15 K (Hartree): -439.101443
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1739.4530654731
Atomization energy at 298.15 K (kcal/mol): -1750.123228509
Atomization enthalpy at 298.15 K (kcal/mol): -1760.199140522
Atomization free energy at 298.15 K (kcal/mol): -1617.2394126331