Molecule SMILES: N#CC1(CC2CO2)CO1
Rotational constants A, B, C (GHz): 2.72008, 1.19716, 0.92204
Dipole moment mu (Debye): 2.7387
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1238.9485
Zero-point vibrational energy (Hartree): 0.122664
Internal energy at 0 K (Hartree): -437.843668
Internal energy at 298.15 K (Hartree): -437.835078
Enthalpy at 298.15 K (Hartree): -437.834134
Free energy at 298.15 K (Hartree): -437.877974
Heat capacity at 298.15 K (cal/mol K): 30.544
Atomization energy at 0 K (kcal/mol): -1598.959447954
Atomization energy at 298.15 K (kcal/mol): -1607.7897546021
Atomization enthalpy at 298.15 K (kcal/mol): -1616.679674605
Atomization free energy at 298.15 K (kcal/mol): -1490.724185598