Molecule SMILES: N#CC1OCC11CO1
Rotational constants A, B, C (GHz): 3.27923, 1.91364, 1.38569
Dipole moment mu (Debye): 3.2002
Isotropic polarizability alpha (Bohr^3): 58.32
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 857.2284
Zero-point vibrational energy (Hartree): 0.094745
Internal energy at 0 K (Hartree): -398.554556
Internal energy at 298.15 K (Hartree): -398.547544
Enthalpy at 298.15 K (Hartree): -398.5466
Free energy at 298.15 K (Hartree): -398.586283
Heat capacity at 298.15 K (cal/mol K): 24.967
Atomization energy at 0 K (kcal/mol): -1321.729736808
Atomization energy at 298.15 K (kcal/mol): -1328.883966917
Atomization enthalpy at 298.15 K (kcal/mol): -1335.995526414
Atomization free energy at 298.15 K (kcal/mol): -1234.374208918