Molecule SMILES: N#CC12CCC(OC1)O2
Rotational constants A, B, C (GHz): 3.36822, 1.48579, 1.31583
Dipole moment mu (Debye): 3.7162
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 976.7577
Zero-point vibrational energy (Hartree): 0.126715
Internal energy at 0 K (Hartree): -437.903184
Internal energy at 298.15 K (Hartree): -437.896213
Enthalpy at 298.15 K (Hartree): -437.895269
Free energy at 298.15 K (Hartree): -437.934578
Heat capacity at 298.15 K (cal/mol K): 27.224
Atomization energy at 0 K (kcal/mol): -1636.3062735981
Atomization energy at 298.15 K (kcal/mol): -1646.152517317
Atomization enthalpy at 298.15 K (kcal/mol): -1655.04243732
Atomization free energy at 298.15 K (kcal/mol): -1526.243705034