Molecule SMILES: N#CC1OCCC11CO1
Rotational constants A, B, C (GHz): 2.21012, 1.7429, 1.19476
Dipole moment mu (Debye): 3.1115
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1041.2797
Zero-point vibrational energy (Hartree): 0.124567
Internal energy at 0 K (Hartree): -437.872872
Internal energy at 298.15 K (Hartree): -437.864975
Enthalpy at 298.15 K (Hartree): -437.864031
Free energy at 298.15 K (Hartree): -437.906168
Heat capacity at 298.15 K (cal/mol K): 28.995
Atomization energy at 0 K (kcal/mol): -1617.28522079
Atomization energy at 298.15 K (kcal/mol): -1626.550391175
Atomization enthalpy at 298.15 K (kcal/mol): -1635.440311178
Atomization free energy at 298.15 K (kcal/mol): -1508.416174344