Molecule SMILES: N#CC1COC2CC2O1
Rotational constants A, B, C (GHz): 3.85728, 1.22731, 1.02687
Dipole moment mu (Debye): 3.8621
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1124.9533
Zero-point vibrational energy (Hartree): 0.124939
Internal energy at 0 K (Hartree): -437.858539
Internal energy at 298.15 K (Hartree): -437.85098
Enthalpy at 298.15 K (Hartree): -437.850036
Free energy at 298.15 K (Hartree): -437.890797
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1608.2911342931
Atomization energy at 298.15 K (kcal/mol): -1617.76840272
Atomization enthalpy at 298.15 K (kcal/mol): -1626.658322723
Atomization free energy at 298.15 K (kcal/mol): -1498.770733505