Molecule SMILES: N#CC1OC2CC2O1
Rotational constants A, B, C (GHz): 4.05078, 1.84029, 1.79909
Dipole moment mu (Debye): 3.8909
Isotropic polarizability alpha (Bohr^3): 56.53
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 764.0315
Zero-point vibrational energy (Hartree): 0.095868
Internal energy at 0 K (Hartree): -398.572435
Internal energy at 298.15 K (Hartree): -398.566025
Enthalpy at 298.15 K (Hartree): -398.565081
Free energy at 298.15 K (Hartree): -398.603134
Heat capacity at 298.15 K (cal/mol K): 23.923
Atomization energy at 0 K (kcal/mol): -1332.948970219
Atomization energy at 298.15 K (kcal/mol): -1340.480960746
Atomization enthalpy at 298.15 K (kcal/mol): -1347.592520243
Atomization free energy at 298.15 K (kcal/mol): -1244.948363077