Molecule SMILES: N#CC1COCC2OC12
Rotational constants A, B, C (GHz): 2.80046, 1.56567, 1.24018
Dipole moment mu (Debye): 5.8569
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1012.6384
Zero-point vibrational energy (Hartree): 0.125875
Internal energy at 0 K (Hartree): -437.874512
Internal energy at 298.15 K (Hartree): -437.8671
Enthalpy at 298.15 K (Hartree): -437.866156
Free energy at 298.15 K (Hartree): -437.906735
Heat capacity at 298.15 K (cal/mol K): 27.875
Atomization energy at 0 K (kcal/mol): -1618.31433555
Atomization energy at 298.15 K (kcal/mol): -1627.8838478
Atomization enthalpy at 298.15 K (kcal/mol): -1636.773767803
Atomization free energy at 298.15 K (kcal/mol): -1508.771971947