Molecule SMILES: N#CC1OCC=CCO1
Rotational constants A, B, C (GHz): 3.32135, 1.28533, 0.96465
Dipole moment mu (Debye): 5.6594
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1167.6025
Zero-point vibrational energy (Hartree): 0.124689
Internal energy at 0 K (Hartree): -437.877275
Internal energy at 298.15 K (Hartree): -437.869325
Enthalpy at 298.15 K (Hartree): -437.868381
Free energy at 298.15 K (Hartree): -437.910202
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1620.048142917
Atomization energy at 298.15 K (kcal/mol): -1629.280055325
Atomization enthalpy at 298.15 K (kcal/mol): -1638.169975328
Atomization free energy at 298.15 K (kcal/mol): -1510.94754565