Molecule SMILES: N#CC1OCC2OC12
Rotational constants A, B, C (GHz): 4.44629, 1.80531, 1.4804
Dipole moment mu (Debye): 5.5473
Isotropic polarizability alpha (Bohr^3): 57.88
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 814.7366
Zero-point vibrational energy (Hartree): 0.096187
Internal energy at 0 K (Hartree): -398.58109
Internal energy at 298.15 K (Hartree): -398.574625
Enthalpy at 298.15 K (Hartree): -398.573681
Free energy at 298.15 K (Hartree): -398.612036
Heat capacity at 298.15 K (cal/mol K): 23.567
Atomization energy at 0 K (kcal/mol): -1338.380060614
Atomization energy at 298.15 K (kcal/mol): -1345.877538146
Atomization enthalpy at 298.15 K (kcal/mol): -1352.989097643
Atomization free energy at 298.15 K (kcal/mol): -1250.534448195