Molecule SMILES: N#CC1C2OC1C1CC21
Rotational constants A, B, C (GHz): 4.26129, 1.30568, 1.23501
Dipole moment mu (Debye): 5.1394
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1018.5718
Zero-point vibrational energy (Hartree): 0.126441
Internal energy at 0 K (Hartree): -400.702058
Internal energy at 298.15 K (Hartree): -400.695424
Enthalpy at 298.15 K (Hartree): -400.69448
Free energy at 298.15 K (Hartree): -400.733001
Heat capacity at 298.15 K (cal/mol K): 26.867
Atomization energy at 0 K (kcal/mol): -1646.773751227
Atomization energy at 298.15 K (kcal/mol): -1656.832092988
Atomization enthalpy at 298.15 K (kcal/mol): -1665.722012991
Atomization free energy at 298.15 K (kcal/mol): -1536.684199776