Molecule SMILES: N#CC1OCC2CC1O2
Rotational constants A, B, C (GHz): 3.18225, 1.5204, 1.36362
Dipole moment mu (Debye): 5.0264
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 966.3905
Zero-point vibrational energy (Hartree): 0.126207
Internal energy at 0 K (Hartree): -437.869199
Internal energy at 298.15 K (Hartree): -437.862144
Enthalpy at 298.15 K (Hartree): -437.8612
Free energy at 298.15 K (Hartree): -437.900812
Heat capacity at 298.15 K (cal/mol K): 27.262
Atomization energy at 0 K (kcal/mol): -1614.980380233
Atomization energy at 298.15 K (kcal/mol): -1624.773913196
Atomization enthalpy at 298.15 K (kcal/mol): -1633.663833199
Atomization free energy at 298.15 K (kcal/mol): -1505.05523614