Molecule SMILES: N#CC12CC1OC21CC1
Rotational constants A, B, C (GHz): 2.44869, 1.69924, 1.21045
Dipole moment mu (Debye): 2.8848
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1032.0585
Zero-point vibrational energy (Hartree): 0.123725
Internal energy at 0 K (Hartree): -400.701009
Internal energy at 298.15 K (Hartree): -400.693363
Enthalpy at 298.15 K (Hartree): -400.692419
Free energy at 298.15 K (Hartree): -400.733121
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1646.115494286
Atomization energy at 298.15 K (kcal/mol): -1655.538796939
Atomization enthalpy at 298.15 K (kcal/mol): -1664.428716942
Atomization free energy at 298.15 K (kcal/mol): -1536.759500856