Molecule SMILES: N#CC1=CC2COC1C2
Rotational constants A, B, C (GHz): 3.72694, 1.30299, 1.22912
Dipole moment mu (Debye): 5.0791
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1037.6579
Zero-point vibrational energy (Hartree): 0.127414
Internal energy at 0 K (Hartree): -400.764602
Internal energy at 298.15 K (Hartree): -400.757865
Enthalpy at 298.15 K (Hartree): -400.756921
Free energy at 298.15 K (Hartree): -400.795822
Heat capacity at 298.15 K (cal/mol K): 26.741
Atomization energy at 0 K (kcal/mol): -1686.0206741231
Atomization energy at 298.15 K (kcal/mol): -1696.014382457
Atomization enthalpy at 298.15 K (kcal/mol): -1704.90430246
Atomization free energy at 298.15 K (kcal/mol): -1576.104942665