Molecule SMILES: N#CCC1=CCC2OC12
Rotational constants A, B, C (GHz): 3.68132, 1.0709, 0.95815
Dipole moment mu (Debye): 3.4636
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1225.2559
Zero-point vibrational energy (Hartree): 0.124861
Internal energy at 0 K (Hartree): -400.75105
Internal energy at 298.15 K (Hartree): -400.743352
Enthalpy at 298.15 K (Hartree): -400.742408
Free energy at 298.15 K (Hartree): -400.784023
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1677.5166721551
Atomization energy at 298.15 K (kcal/mol): -1686.9073443401
Atomization enthalpy at 298.15 K (kcal/mol): -1695.797264343
Atomization free energy at 298.15 K (kcal/mol): -1568.700963974