Molecule SMILES: OC1CC2(CC2)OC1=N
Rotational constants A, B, C (GHz): 3.25332, 1.2984, 1.03256
Dipole moment mu (Debye): 2.725
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1165.316
Zero-point vibrational energy (Hartree): 0.148006
Internal energy at 0 K (Hartree): -439.090634
Internal energy at 298.15 K (Hartree): -439.082565
Enthalpy at 298.15 K (Hartree): -439.081621
Free energy at 298.15 K (Hartree): -439.123245
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1753.5902157341
Atomization energy at 298.15 K (kcal/mol): -1764.5245600591
Atomization enthalpy at 298.15 K (kcal/mol): -1774.600472072
Atomization free energy at 298.15 K (kcal/mol): -1630.9203638511