Molecule SMILES: N#CC12COCC1CO2
Rotational constants A, B, C (GHz): 2.78356, 1.55609, 1.29932
Dipole moment mu (Debye): 3.7707
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 997.1911
Zero-point vibrational energy (Hartree): 0.125791
Internal energy at 0 K (Hartree): -437.878041
Internal energy at 298.15 K (Hartree): -437.870686
Enthalpy at 298.15 K (Hartree): -437.869742
Free energy at 298.15 K (Hartree): -437.910004
Heat capacity at 298.15 K (cal/mol K): 27.77
Atomization energy at 0 K (kcal/mol): -1620.528814811
Atomization energy at 298.15 K (kcal/mol): -1630.134095074
Atomization enthalpy at 298.15 K (kcal/mol): -1639.024015077
Atomization free energy at 298.15 K (kcal/mol): -1510.823298868