Molecule SMILES: N#CC1CC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.00399, 1.31363, 1.15525
Dipole moment mu (Debye): 5.0108
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1085.2934
Zero-point vibrational energy (Hartree): 0.124465
Internal energy at 0 K (Hartree): -437.872291
Internal energy at 298.15 K (Hartree): -437.864408
Enthalpy at 298.15 K (Hartree): -437.863464
Free energy at 298.15 K (Hartree): -437.905575
Heat capacity at 298.15 K (cal/mol K): 28.995
Atomization energy at 0 K (kcal/mol): -1616.9206380611
Atomization energy at 298.15 K (kcal/mol): -1626.1945935721
Atomization enthalpy at 298.15 K (kcal/mol): -1635.084513575
Atomization free energy at 298.15 K (kcal/mol): -1508.044061507