Molecule SMILES: N#CCC1=CC2OC2C1
Rotational constants A, B, C (GHz): 4.80142, 0.95823, 0.8782
Dipole moment mu (Debye): 2.3055
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1280.5352
Zero-point vibrational energy (Hartree): 0.12485
Internal energy at 0 K (Hartree): -400.75152
Internal energy at 298.15 K (Hartree): -400.743846
Enthalpy at 298.15 K (Hartree): -400.742902
Free energy at 298.15 K (Hartree): -400.78442
Heat capacity at 298.15 K (cal/mol K): 28.711
Atomization energy at 0 K (kcal/mol): -1677.8116013851
Atomization energy at 298.15 K (kcal/mol): -1687.2173337861
Atomization enthalpy at 298.15 K (kcal/mol): -1696.107253789
Atomization free energy at 298.15 K (kcal/mol): -1568.950085047