Molecule SMILES: N#CC1OC1C1CO1
Rotational constants A, B, C (GHz): 3.56949, 1.84748, 1.40554
Dipole moment mu (Debye): 5.0492
Isotropic polarizability alpha (Bohr^3): 58.79
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 854.1986
Zero-point vibrational energy (Hartree): 0.094596
Internal energy at 0 K (Hartree): -398.550938
Internal energy at 298.15 K (Hartree): -398.543797
Enthalpy at 298.15 K (Hartree): -398.542853
Free energy at 298.15 K (Hartree): -398.582871
Heat capacity at 298.15 K (cal/mol K): 25.129
Atomization energy at 0 K (kcal/mol): -1319.459409246
Atomization energy at 298.15 K (kcal/mol): -1326.532690694
Atomization enthalpy at 298.15 K (kcal/mol): -1333.644250191
Atomization free energy at 298.15 K (kcal/mol): -1232.23314821