Molecule SMILES: N#CCC1OCC11CC1
Rotational constants A, B, C (GHz): 3.60663, 1.00675, 0.86885
Dipole moment mu (Debye): 5.6367
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1332.9611
Zero-point vibrational energy (Hartree): 0.147215
Internal energy at 0 K (Hartree): -401.926555
Internal energy at 298.15 K (Hartree): -401.917941
Enthalpy at 298.15 K (Hartree): -401.916997
Free energy at 298.15 K (Hartree): -401.960622
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1787.305019286
Atomization energy at 298.15 K (kcal/mol): -1797.897998715
Atomization enthalpy at 298.15 K (kcal/mol): -1807.973910728
Atomization free energy at 298.15 K (kcal/mol): -1665.804844179