Molecule SMILES: N#CCC1CC2OCC12
Rotational constants A, B, C (GHz): 4.11129, 0.97833, 0.91174
Dipole moment mu (Debye): 3.8932
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1286.6824
Zero-point vibrational energy (Hartree): 0.148554
Internal energy at 0 K (Hartree): -401.925414
Internal energy at 298.15 K (Hartree): -401.917325
Enthalpy at 298.15 K (Hartree): -401.916381
Free energy at 298.15 K (Hartree): -401.959286
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1786.589031517
Atomization energy at 298.15 K (kcal/mol): -1797.5114531711
Atomization enthalpy at 298.15 K (kcal/mol): -1807.587365184
Atomization free energy at 298.15 K (kcal/mol): -1664.9664921551