Molecule SMILES: N#CC12COCC1O2
Rotational constants A, B, C (GHz): 4.81941, 1.67824, 1.45886
Dipole moment mu (Debye): 3.1701
Isotropic polarizability alpha (Bohr^3): 58.9
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 829.2325
Zero-point vibrational energy (Hartree): 0.096163
Internal energy at 0 K (Hartree): -398.585361
Internal energy at 298.15 K (Hartree): -398.578864
Enthalpy at 298.15 K (Hartree): -398.57792
Free energy at 298.15 K (Hartree): -398.616081
Heat capacity at 298.15 K (cal/mol K): 23.913
Atomization energy at 0 K (kcal/mol): -1341.060151553
Atomization energy at 298.15 K (kcal/mol): -1348.537548797
Atomization enthalpy at 298.15 K (kcal/mol): -1355.649108294
Atomization free energy at 298.15 K (kcal/mol): -1253.0727221