Molecule SMILES: N#CC12OC3CC1C2O3
Rotational constants A, B, C (GHz): 3.99585, 1.43455, 1.41816
Dipole moment mu (Debye): 4.4566
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 919.4399
Zero-point vibrational energy (Hartree): 0.103183
Internal energy at 0 K (Hartree): -436.681085
Internal energy at 298.15 K (Hartree): -436.674919
Enthalpy at 298.15 K (Hartree): -436.673975
Free energy at 298.15 K (Hartree): -436.711685
Heat capacity at 298.15 K (cal/mol K): 24.698
Atomization energy at 0 K (kcal/mol): -1497.279772121
Atomization energy at 298.15 K (kcal/mol): -1505.854055097
Atomization enthalpy at 298.15 K (kcal/mol): -1513.55798309
Atomization free energy at 298.15 K (kcal/mol): -1400.089923183